3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride

C17H13ClN2O — CID 12965031

IUPAC3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Cl)cc1
InChIInChI=1S/C17H13ClN2O/c1-12-7-9-13(10-8-12)16-15(17(18)21)11-20(19-16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyPMEPWEIERJAJKT-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.23
Rot. Bonds3

About 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride

3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride (PubChem CID 12965031) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
PubChem CID12965031
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Cl)cc1
InChIInChI=1S/C17H13ClN2O/c1-12-7-9-13(10-8-12)16-15(17(18)21)11-20(19-16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKeyPMEPWEIERJAJKT-UHFFFAOYSA-N
XLogP4.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
N-(4-acetamidophenyl)-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 9110013
N-benzyl-3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 1340356
1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide;propanoic acid
CID 175080965
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[2-(methylamino)-2-oxoethyl] 3-(4-methylphenyl)-1-phenylpyrazole-4-carboxylate
CID 8908453
3-(4-methylphenyl)-1-phenyl-N-phenylmethoxypyrazole-4-carboxamide
CID 155553556
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
N-[1-(4-methylphenyl)propyl]-1,3-diphenylpyrazole-4-carboxamide
CID 19281297

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride?
The IUPAC name of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride (CID 12965031) is 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride.
What is the SMILES notation for 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride?
The canonical SMILES for 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride is Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Cl)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride?
The InChIKey is PMEPWEIERJAJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-12-7-9-13(10-8-12)16-15(17(18)21)11-20(19-16)14-5-3-2-4-6-14/h2-11H,1H3.
What are the key properties of 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride?
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride has a molecular weight of 296.76 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride is sourced from PubChem (CID 12965031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).