1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one

C14H13F3N2O — CID 62728193

IUPAC1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O/c1-2-13(20)11-7-18-19(9-11)8-10-4-3-5-12(6-10)14(15,16)17/h3-7,9H,2,8H2,1H3
InChIKeyXTMTXGZHYMJMGD-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.54
Rot. Bonds4

About 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one

1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one (PubChem CID 62728193) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
PubChem CID62728193
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one
SMILESCCC(=O)c1cnn(Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C14H13F3N2O/c1-2-13(20)11-7-18-19(9-11)8-10-4-3-5-12(6-10)14(15,16)17/h3-7,9H,2,8H2,1H3
InChIKeyXTMTXGZHYMJMGD-UHFFFAOYSA-N
XLogP3.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanol
CID 62730727
1-benzyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrazole-4-carboxamide
CID 91239685
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 55110396
1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
CID 79001292
1-[1-[(4-iodophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 65491721
N-ethyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethanamine
CID 62731966
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63754789

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one (CID 62728193) is 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one is CCC(=O)c1cnn(Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one?
The InChIKey is XTMTXGZHYMJMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-2-13(20)11-7-18-19(9-11)8-10-4-3-5-12(6-10)14(15,16)17/h3-7,9H,2,8H2,1H3.
What are the key properties of 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one?
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one has a molecular weight of 282.27 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 62728193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).