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

C17H12ClFN2O — CID 12886943

IUPAC1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClFN2O/c1-11(22)17-16(12-2-4-13(18)5-3-12)10-21(20-17)15-8-6-14(19)7-9-15/h2-10H,1H3
InChIKeyBMMBSROJAOISIS-UHFFFAOYSA-N
MW314.75 g/mol
LogP4.53
Rot. Bonds3

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

1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone (PubChem CID 12886943) has the molecular formula C17H12ClFN2O and a molecular weight of 314.75 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
PubChem CID12886943
Molecular FormulaC17H12ClFN2O
Molecular Weight314.75 g/mol
Exact Mass314.06
IUPAC Name1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H12ClFN2O/c1-11(22)17-16(12-2-4-13(18)5-3-12)10-21(20-17)15-8-6-14(19)7-9-15/h2-10H,1H3
InChIKeyBMMBSROJAOISIS-UHFFFAOYSA-N
XLogP4.53
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Chlorophenyl)-3-phenyl-1H-pyrazole-4-carboxaldehyde
CID 3775241
3-(4-Chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
CID 703492
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-c]pyridin-7(6H)-one
CID 11407971
1-[1-(4-chlorophenyl)-4-(4-methylbenzoyl)-1H-pyrazol-3-yl]ethanone
CID 902113
(4-Chloro-phenyl)-(2-methyl-2H-pyrazol-3-yl)-methanone
CID 603786
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412
1-[5-(4-Chloro-phenyl)-1-(2,4-dichloro-phenyl)-4-methyl-1H-pyrazol-3-yl]-hexan-1-one
CID 10181439
2-(2-chlorophenyl)-3-(4-chlorophenyl)-6-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyridazin-7(6H)-one
CID 11293559
1-[4-benzoyl-1-(4-chlorophenyl)-1H-pyrazol-3-yl]ethanone
CID 902112
1-(4-Chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 2809209
3-benzoyl-1-phenyl-1H-pyrazole-4-carbonitrile
CID 851569
1-[4-(4-methylbenzoyl)-1-phenyl-1H-pyrazol-3-yl]ethanone
CID 1214550

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone (CID 12886943) is 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone is CC(=O)c1nn(-c2ccc(F)cc2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
The InChIKey is BMMBSROJAOISIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O/c1-11(22)17-16(12-2-4-13(18)5-3-12)10-21(20-17)15-8-6-14(19)7-9-15/h2-10H,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone?
1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone has a molecular weight of 314.75 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 12886943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).