2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone

C12H10BrClN2O — CID 89182938

IUPAC2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
SMILESCc1c(C(=O)CBr)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10BrClN2O/c1-8-11(12(17)6-13)7-15-16(8)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3
InChIKeySJLRIUNWUUTBEZ-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.41
Rot. Bonds3

About 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone

2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone (PubChem CID 89182938) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
PubChem CID89182938
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone
SMILESCc1c(C(=O)CBr)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10BrClN2O/c1-8-11(12(17)6-13)7-15-16(8)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3
InChIKeySJLRIUNWUUTBEZ-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl chloride
CID 2776128
1-(4-chlorophenyl)-5-methylpyrazole-4-carbothioamide
CID 82528276
N-(3-bromophenyl)-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 24629396
1-(4-chlorophenyl)-N,5-dimethyl-N-(2H-tetrazol-5-yl)pyrazole-4-carboxamide
CID 146096145
N-[2-(4-chlorophenyl)ethyl]-1-(4-methoxyphenyl)-5-methylpyrazole-4-carboxamide
CID 91440664
1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-2-[6-(4-hydroxypiperidin-1-yl)-5-methyl-3-pyridinyl]ethanone
CID 161108149
2-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanol
CID 105498410
1-(4-chlorophenyl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methylpyrazole-4-carboxamide
CID 2738780
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
N-[2-(4-chlorophenoxy)ethyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 39627748
1-(4-chlorophenyl)-N-[4-(cyanomethoxy)phenyl]-5-methylpyrazole-4-carboxamide
CID 24629643
ethyl 1-[4-[(4-chlorophenyl)methyl-methylcarbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 38032998

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone (CID 89182938) is 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone is Cc1c(C(=O)CBr)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone?
The InChIKey is SJLRIUNWUUTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c1-8-11(12(17)6-13)7-15-16(8)10-4-2-9(14)3-5-10/h2-5,7H,6H2,1H3.
What are the key properties of 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone?
2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone has a molecular weight of 313.58 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 89182938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).