1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

C13H10BrClF2N2O — CID 107538217

IUPAC1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H10BrClF2N2O/c1-6-8(13(15)19(2)18-6)5-10(20)7-3-4-9(16)12(17)11(7)14/h3-4H,5H2,1-2H3
InChIKeyZQSRPJSLWUELOQ-UHFFFAOYSA-N
MW363.59 g/mol
LogP3.85
Rot. Bonds3

About 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone

1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (PubChem CID 107538217) has the molecular formula C13H10BrClF2N2O and a molecular weight of 363.59 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
PubChem CID107538217
Molecular FormulaC13H10BrClF2N2O
Molecular Weight363.59 g/mol
Exact Mass361.96
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
SMILESCc1nn(C)c(Cl)c1CC(=O)c1ccc(F)c(F)c1Br
InChIInChI=1S/C13H10BrClF2N2O/c1-6-8(13(15)19(2)18-6)5-10(20)7-3-4-9(16)12(17)11(7)14/h3-4H,5H2,1-2H3
InChIKeyZQSRPJSLWUELOQ-UHFFFAOYSA-N
XLogP3.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 107538202
1-(2-bromo-3,4-difluorophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 107537915
1-(4-bromo-3,5-dimethylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 114329787
1-(2,4-dichlorophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)ethanone
CID 114281153
1-(2-bromo-3,4-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanone
CID 107538110
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3,5-dimethylphenyl)ethanone
CID 115799467
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(3-chloro-5-methylphenyl)ethanone
CID 115799634
1-(4-tert-butylphenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone
CID 115799537
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2-methoxy-3-pyridinyl)ethanone
CID 105128260
2-(5-chloro-1,3-dimethylpyrazol-4-yl)-1-(2,3,4-trifluorophenyl)ethanol
CID 115832377
4-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)butan-2-one
CID 116550729
6-amino-1-(5-chloro-1,3-dimethylpyrazol-4-yl)hexan-2-one
CID 116571972

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone (CID 107538217) is 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is Cc1nn(C)c(Cl)c1CC(=O)c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
The InChIKey is ZQSRPJSLWUELOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClF2N2O/c1-6-8(13(15)19(2)18-6)5-10(20)7-3-4-9(16)12(17)11(7)14/h3-4H,5H2,1-2H3.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone?
1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone has a molecular weight of 363.59 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)ethanone is sourced from PubChem (CID 107538217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).