CAS
98476-14-3 Purity
96%
98476-14-3 Purity
96%
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Ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CAS
98476-22-3
Catalog Number
ACM98476223
Category
Other Products
Molecular Weight
259.235803 [g/mol]
Molecular Formula
C13H10FN3O2
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Specification
Synonyms
98476-22-3, ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate, 5-CYANO-1-(4-FLUOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER, AGN-PC-00NXF9, SureCN10340707, AKOS015907744, ACN-000110, AK139406, A11280, I14-2807, ethyl5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate, 1H-Pyrazole-4-carboxylic acid, 5-cyano-1-(4-fluorophenyl)-, ethyl ester
IUPAC Name
ethyl 5-cyano-1-(4-fluorophenyl)pyrazole-4-carboxylate
Canonical SMILES
CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)F)C#N
InChI Key
CTNNDBIRJRSKJF-UHFFFAOYSA-N
Boiling Point
416.8ºC at 760 mmHg
Flash Point
205.9ºC
Density
1.27 g/cm³
Exact Mass
259.07600
H-Bond Acceptor
5
H-Bond Donor
0
What is the molecular formula of ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
The molecular formula is C13H10FN3O2.
When was ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate created and modified in PubChem?
It was created on 2007-02-08 and modified on 2023-12-30.
What is the IUPAC name of ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name is ethyl 5-cyano-1-(4-fluorophenyl)pyrazole-4-carboxylate.
What is the InChIKey of ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is CTNNDBIRJRSKJF-UHFFFAOYSA-N.
What is the canonical SMILES representation of ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES is CCOC(=O)C1=C(N(N=C1)C2=CC=C(C=C2)F)C#N.
What is the molecular weight of ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
The molecular weight is 259.24 g/mol.
How many hydrogen bond acceptors are present in ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
There are 5 hydrogen bond acceptors.
What is the topological polar surface area of ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
The topological polar surface area is 67.9 Ų.
How many rotatable bonds are in ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate?
There are 4 rotatable bonds.
Is ethyl 5-cyano-1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate a canonicalized compound in PubChem?
Yes, it is a canonicalized compound in PubChem.
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