CAS
96185-17-0 Purity
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96185-17-0 Purity
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4-(3-Phenyl-4,5-dihydro-pyrazol-1-yl)benzaldehyde
CAS
961-88-6
Catalog Number
ACM961886
Category
Other Products
Molecular Weight
250.295160 [g/mol]
Molecular Formula
C16H14N2O
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Specification
Synonyms
MolPort-002-156-145, ZINC03885111, CID2852317, T0504-2983, 961-88-6
IUPAC Name
4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzaldehyde
SMILES
C1CN(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C=O
InChI Key
BKAAHCDXVXYPHA-UHFFFAOYSA-N
Boiling Point
429.8ºC at 760mmHg
Flash Point
213.8ºC
Density
1.15g/cm³
Exact Mass
250.11100
H-Bond Acceptor
3
H-Bond Donor
0
What is the molecular formula of the compound?
The molecular formula of the compound is C16H14N2O.
What is the molecular weight of the compound?
The molecular weight of the compound is 250.29 g/mol.
What is the IUPAC name of the compound?
The IUPAC name of the compound is 4-(5-phenyl-3,4-dihydropyrazol-2-yl)benzaldehyde.
What is the structure of the compound?
The structure is represented as C1CN(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C=O.
What is the Canonical SMILES for the compound?
The Canonical SMILES for the compound is C1CN(N=C1C2=CC=CC=C2)C3=CC=C(C=C3)C=O.
What is the InChIKey of the compound?
The InChIKey of the compound is BKAAHCDXVXYPHA-UHFFFAOYSA-N.
How many hydrogen bond acceptors does the compound have?
The compound has 3 hydrogen bond acceptors.
How many rotatable bond counts does the compound have?
The compound has 3 rotatable bond counts.
What is the topological polar surface area of the compound?
The topological polar surface area of the compound is 32.7 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized according to PubChem.
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