1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone

C12H10ClFN2O — CID 107886857

IUPAC1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C12H10ClFN2O/c1-8(17)10-5-15-16(7-10)6-9-2-3-11(13)12(14)4-9/h2-5,7H,6H2,1H3
InChIKeySCEJEURTYILQOW-UHFFFAOYSA-N
MW252.68 g/mol
LogP2.93
Rot. Bonds3

About 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone

1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone (PubChem CID 107886857) has the molecular formula C12H10ClFN2O and a molecular weight of 252.68 g/mol. Its IUPAC name is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
PubChem CID107886857
Molecular FormulaC12H10ClFN2O
Molecular Weight252.68 g/mol
Exact Mass252.05
IUPAC Name1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(Cc2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C12H10ClFN2O/c1-8(17)10-5-15-16(7-10)6-9-2-3-11(13)12(14)4-9/h2-5,7H,6H2,1H3
InChIKeySCEJEURTYILQOW-UHFFFAOYSA-N
XLogP2.93
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.68
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-amine
CID 75357825
1-[1-[(3,5-difluorophenyl)methyl]pyrazol-4-yl]ethanone
CID 83811631
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
1-[(4-chloro-3-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 107889713
1-[1-[[4-(2H-tetrazol-5-yl)phenyl]methyl]pyrazol-4-yl]ethanone
CID 174281602
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
1-[(4-chloro-3-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 114012415
1-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]ethanone
CID 170580245
1-[(4-fluorophenyl)methyl]pyrazole-4-carboxamide
CID 145294520
1-[1-[(3-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]propan-1-ol
CID 103041267
1-[1-(2,2-difluoroethyl)pyrazol-4-yl]ethanone
CID 62728179

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone (CID 107886857) is 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(Cc2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
The InChIKey is SCEJEURTYILQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O/c1-8(17)10-5-15-16(7-10)6-9-2-3-11(13)12(14)4-9/h2-5,7H,6H2,1H3.
What are the key properties of 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone?
1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone has a molecular weight of 252.68 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-3-fluorophenyl)methyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 107886857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).