1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone

C13H12BrClN2O — CID 107944320

IUPAC1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)c2cc(Cl)cc(Br)c2)cn1
InChIInChI=1S/C13H12BrClN2O/c1-2-17-8-9(7-16-17)3-13(18)10-4-11(14)6-12(15)5-10/h4-8H,2-3H2,1H3
InChIKeyOLKMRWGUZQKGNE-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.74
Rot. Bonds4

About 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone

1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone (PubChem CID 107944320) has the molecular formula C13H12BrClN2O and a molecular weight of 327.61 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
PubChem CID107944320
Molecular FormulaC13H12BrClN2O
Molecular Weight327.61 g/mol
Exact Mass325.98
IUPAC Name1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
SMILESCCn1cc(CC(=O)c2cc(Cl)cc(Br)c2)cn1
InChIInChI=1S/C13H12BrClN2O/c1-2-17-8-9(7-16-17)3-13(18)10-4-11(14)6-12(15)5-10/h4-8H,2-3H2,1H3
InChIKeyOLKMRWGUZQKGNE-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(6-bromonaphthalen-2-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965347
1-(4-bromo-3-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965452
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-(1-ethylpyrazol-4-yl)ethanone
CID 114965431
1-(2-bromophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 62126241
1-(3-bromo-5-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 107944369
1-(3-bromo-5-chlorophenyl)-2-(1-methyltriazol-4-yl)ethanone
CID 107944900
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
1-(3-bromo-5-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethanone
CID 107956974
1-(3-chloro-2-fluorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 64713085
3-bromo-5-[(1-ethylpyrazol-4-yl)methyl-methylcarbamoyl]benzoic acid
CID 136544031
1-(2,3-dihydro-1H-indol-5-yl)-2-(1-ethylpyrazol-4-yl)ethanone
CID 116554273
1-(1-ethylpyrazol-4-yl)-3-methylsulfanylpropan-2-one
CID 62691716

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone (CID 107944320) is 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone is CCn1cc(CC(=O)c2cc(Cl)cc(Br)c2)cn1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
The InChIKey is OLKMRWGUZQKGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O/c1-2-17-8-9(7-16-17)3-13(18)10-4-11(14)6-12(15)5-10/h4-8H,2-3H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone?
1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone has a molecular weight of 327.61 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-2-(1-ethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 107944320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).