[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone

C17H13ClN2O2 — CID 15451931

IUPAC[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone
SMILESCOc1ccc(-c2[nH]ncc2C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-22-15-8-7-12(9-14(15)18)16-13(10-19-20-16)17(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKeyHZVAUMGBXQXOGV-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.97
Rot. Bonds4

About [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone

[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone (PubChem CID 15451931) has the molecular formula C17H13ClN2O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone
PubChem CID15451931
Molecular FormulaC17H13ClN2O2
Molecular Weight312.76 g/mol
Exact Mass312.07
IUPAC Name[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone
SMILESCOc1ccc(-c2[nH]ncc2C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C17H13ClN2O2/c1-22-15-8-7-12(9-14(15)18)16-13(10-19-20-16)17(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKeyHZVAUMGBXQXOGV-UHFFFAOYSA-N
XLogP3.97
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-4-methoxyphenyl)-N-(1-hydroxy-3-phenylpropan-2-yl)-1H-pyrazole-4-carboxamide
CID 91641083
5-(3-chloro-4-ethoxyphenyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 95795220
2-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302588
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-5-(3-chloro-4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 91638168
[4-(3,4-dimethoxyphenyl)-1H-pyrrol-3-yl]-phenylmethanone
CID 90646188
5-(4-chlorophenyl)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 94049155
[5-(2-hydroxy-5-methylphenyl)-1H-pyrazol-4-yl]-phenylmethanone
CID 135920556
5-phenyl-N-(3,4,5-trimethoxyphenyl)-1H-pyrazole-4-carboxamide
CID 17411393
4-methoxy-3-(5-phenyl-1H-pyrazol-4-yl)benzoic acid
CID 39222259
N-(2-benzoyl-4-chlorophenyl)-3-chloro-4-methoxybenzamide
CID 2296038
5-(3-chloro-4-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 82298585
1-(4-benzoylphenyl)-3-(3-chloro-4-methoxyphenyl)urea
CID 56695004

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone?
The IUPAC name of [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone (CID 15451931) is [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone.
What is the SMILES notation for [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone?
The canonical SMILES for [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone is COc1ccc(-c2[nH]ncc2C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone?
The InChIKey is HZVAUMGBXQXOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O2/c1-22-15-8-7-12(9-14(15)18)16-13(10-19-20-16)17(21)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20).
What are the key properties of [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone?
[5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone has a molecular weight of 312.76 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-methoxyphenyl)-1H-pyrazol-4-yl]-phenylmethanone is sourced from PubChem (CID 15451931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).