1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

C12H7ClF4N2O — CID 103049873

IUPAC1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2cc(Cl)ccc2F)c1)C(F)(F)F
InChIInChI=1S/C12H7ClF4N2O/c13-9-1-2-10(14)7(3-9)5-19-6-8(4-18-19)11(20)12(15,16)17/h1-4,6H,5H2
InChIKeyHFDCDRVDKVPWNO-UHFFFAOYSA-N
MW306.65 g/mol
LogP3.47
Rot. Bonds3

About 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 103049873) has the molecular formula C12H7ClF4N2O and a molecular weight of 306.65 g/mol. Its IUPAC name is 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID103049873
Molecular FormulaC12H7ClF4N2O
Molecular Weight306.65 g/mol
Exact Mass306.02
IUPAC Name1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2cc(Cl)ccc2F)c1)C(F)(F)F
InChIInChI=1S/C12H7ClF4N2O/c13-9-1-2-10(14)7(3-9)5-19-6-8(4-18-19)11(20)12(15,16)17/h1-4,6H,5H2
InChIKeyHFDCDRVDKVPWNO-UHFFFAOYSA-N
XLogP3.47
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.65
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 103049873) is 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cnn(Cc2cc(Cl)ccc2F)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is HFDCDRVDKVPWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF4N2O/c13-9-1-2-10(14)7(3-9)5-19-6-8(4-18-19)11(20)12(15,16)17/h1-4,6H,5H2.
What are the key properties of 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 306.65 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 103049873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).