1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

C12H8ClF3N2O — CID 63754789

IUPAC1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2cccc(Cl)c2)c1)C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O/c13-10-3-1-2-8(4-10)6-18-7-9(5-17-18)11(19)12(14,15)16/h1-5,7H,6H2
InChIKeyQTYMANRTVAADOU-UHFFFAOYSA-N
MW288.66 g/mol
LogP3.33
Rot. Bonds3

About 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 63754789) has the molecular formula C12H8ClF3N2O and a molecular weight of 288.66 g/mol. Its IUPAC name is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID63754789
Molecular FormulaC12H8ClF3N2O
Molecular Weight288.66 g/mol
Exact Mass288.03
IUPAC Name1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnn(Cc2cccc(Cl)c2)c1)C(F)(F)F
InChIInChI=1S/C12H8ClF3N2O/c13-10-3-1-2-8(4-10)6-18-7-9(5-17-18)11(19)12(14,15)16/h1-5,7H,6H2
InChIKeyQTYMANRTVAADOU-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 103049873
1-[1-[(3-bromo-4-fluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754609
1-[1-[(2,6-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 114933974
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
1-[1-[(2,4-difluorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753876
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
CID 62728193
1-[(3-chlorophenyl)methyl]pyrazole-4-sulfonamide
CID 63278705
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-ethylpyrazole-4-carboxamide
CID 19281135
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19268317
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]ethanone
CID 62727631
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524979

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone (CID 63754789) is 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is O=C(c1cnn(Cc2cccc(Cl)c2)c1)C(F)(F)F.
What is the InChIKey of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is QTYMANRTVAADOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF3N2O/c13-10-3-1-2-8(4-10)6-18-7-9(5-17-18)11(19)12(14,15)16/h1-5,7H,6H2.
What are the key properties of 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 288.66 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 63754789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).