1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C12H8ClF3N2O — CID 2809209

IUPAC1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2O/c13-9-3-1-8(2-4-9)10(19)7-18-6-5-11(17-18)12(14,15)16/h1-6H,7H2
InChIKeyBHRPMOSAMFCYOB-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.44
Rot. Bonds3

About 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 2809209) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID2809209
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClF3N2O/c13-9-3-1-8(2-4-9)10(19)7-18-6-5-11(17-18)12(14,15)16/h1-6H,7H2
InChIKeyBHRPMOSAMFCYOB-UHFFFAOYSA-N
XLogP3.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.66
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 2809209) is 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is BHRPMOSAMFCYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-9-3-1-8(2-4-9)10(19)7-18-6-5-11(17-18)12(14,15)16/h1-6H,7H2.
What are the key properties of 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 288.66 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 2809209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).