1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone

C12H10BrClN2O — CID 114965321

IUPAC1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cccc(Br)c2Cl)cn1
InChIInChI=1S/C12H10BrClN2O/c1-16-7-8(6-15-16)5-11(17)9-3-2-4-10(13)12(9)14/h2-4,6-7H,5H2,1H3
InChIKeyMAMJCWNKPKMXPS-UHFFFAOYSA-N
MW313.58 g/mol
LogP3.26
Rot. Bonds3

About 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone

1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone (PubChem CID 114965321) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone
PubChem CID114965321
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(CC(=O)c2cccc(Br)c2Cl)cn1
InChIInChI=1S/C12H10BrClN2O/c1-16-7-8(6-15-16)5-11(17)9-3-2-4-10(13)12(9)14/h2-4,6-7H,5H2,1H3
InChIKeyMAMJCWNKPKMXPS-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968423
1-(2-amino-5-bromophenyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 82703777
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
2-(1-methylpyrazol-4-yl)-1-(1,2,3,4-tetrahydroisoquinolin-5-yl)ethanone
CID 116612581
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 102802676
1-(3-bromo-2-chlorophenyl)-2-(3-fluorophenyl)ethanone
CID 113403008
1-(5-bromofuran-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 114965218
1-(3-bromo-2-chlorophenyl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanone
CID 115779262
1-(2,6-dimethyl-3-pyridinyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 105084447
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 114978090
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 115802017
1-(furan-2-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 62717295

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone (CID 114965321) is 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone is Cn1cc(CC(=O)c2cccc(Br)c2Cl)cn1.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is MAMJCWNKPKMXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c1-16-7-8(6-15-16)5-11(17)9-3-2-4-10(13)12(9)14/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone?
1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 313.58 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-2-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 114965321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).