3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one

C14H13F3N2O — CID 103024106

IUPAC3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCn1cc(CCC(=O)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2O/c1-19-9-10(8-18-19)6-7-13(20)11-4-2-3-5-12(11)14(15,16)17/h2-5,8-9H,6-7H2,1H3
InChIKeyVGJCEJKEALBIMD-UHFFFAOYSA-N
MW282.27 g/mol
LogP3.25
Rot. Bonds4

About 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one

3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 103024106) has the molecular formula C14H13F3N2O and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
PubChem CID103024106
Molecular FormulaC14H13F3N2O
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
SMILESCn1cc(CCC(=O)c2ccccc2C(F)(F)F)cn1
InChIInChI=1S/C14H13F3N2O/c1-19-9-10(8-18-19)6-7-13(20)11-4-2-3-5-12(11)14(15,16)17/h2-5,8-9H,6-7H2,1H3
InChIKeyVGJCEJKEALBIMD-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023677
1-(2,5-difluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007457
3-(4-methylsulfanylphenyl)-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 24725996
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103023819
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
3-(1-methylpyrazol-4-yl)-1-pyridin-3-ylpropan-1-one
CID 103007248
1-(5-bromo-2-chlorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024071
1-[2-methyl-3-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009091
1-(2,5-dichlorothiophen-3-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 107967873
1-(5-methylfuran-2-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103024085

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one (CID 103024106) is 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one is Cn1cc(CCC(=O)c2ccccc2C(F)(F)F)cn1.
What is the InChIKey of 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is VGJCEJKEALBIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c1-19-9-10(8-18-19)6-7-13(20)11-4-2-3-5-12(11)14(15,16)17/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one?
3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 282.27 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 103024106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).