CAS
240816-28-8 Purity
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240816-28-8 Purity
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3-(4-Chlorostyryl)-1H-pyrazole
CAS
852691-01-1
Catalog Number
ACM852691011
Category
Other Products
Molecular Weight
204.66
Molecular Formula
C11H9ClN2
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- Product Description
- Case Study
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- Synthetic Use
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What is the molecular formula of the compound?
The molecular formula is C11H9ClN2.
What are the synonyms for the compound?
The synonyms are 3-(4-Chlorostyryl)-1H-Pyrazole, (E)-3-(4-Chlorostyryl)-1H-pyrazole, 1829580-37-1, 5-[(E)-2-(4-chlorophenyl)ethenyl]-1H-pyrazole, 3-[(E)-2-(4-chlorophenyl)ethenyl]-1H-pyrazole.
What is the molecular weight of the compound?
The molecular weight is 204.65 g/mol.
When was the compound created and last modified?
The compound was created on July 19, 2005, and last modified on December 30, 2023.
What is the IUPAC name of the compound?
The IUPAC name is 5-[(E)-2-(4-chlorophenyl)ethenyl]-1H-pyrazole.
What is the InChI of the compound?
The InChI is InChI=1S/C11H9ClN2/c12-10-4-1-9(2-5-10)3-6-11-7-8-13-14-11/h1-8H,(H,13,14)/b6-3+.
What is the InChIKey of the compound?
The InChIKey is SHJXJPOMWYIJSA-ZZXKWVIFSA-N.
What is the canonical SMILES of the compound?
The canonical SMILES is C1=CC(=CC=C1C=CC2=CC=NN2)Cl.
What are the computed properties of the compound?
The computed properties include molecular weight (204.65 g/mol), XLogP3-AA (3.1), hydrogen bond donor count (1), hydrogen bond acceptor count (1), rotatable bond count (2), exact mass (204.0454260 g/mol), monoisotopic mass (204.0454260 g/mol), topological polar surface area (28.7 ?2), heavy atom count (14), formal charge (0), complexity (198), isotope atom count (0), defined atom stereocenter count (0), undefined atom stereocenter count (0), defined bond stereocenter count (1), undefined bond stereocenter count (0), covalently-bonded unit count (1), and compound is canonicalized (Yes).
What is the PubChem CID of the compound?
The PubChem CID is 5706785.
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