2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone

C12H9F3N2O — CID 159419084

IUPAC2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cn[nH]c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11(18)5-8-6-16-17-7-8/h1-4,6-7H,5H2,(H,16,17)
InChIKeyLPNPFHPOLYCQKE-UHFFFAOYSA-N
MW254.21 g/mol
LogP2.85
Rot. Bonds3

About 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone

2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 159419084) has the molecular formula C12H9F3N2O and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID159419084
Molecular FormulaC12H9F3N2O
Molecular Weight254.21 g/mol
Exact Mass254.07
IUPAC Name2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cn[nH]c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C12H9F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11(18)5-8-6-16-17-7-8/h1-4,6-7H,5H2,(H,16,17)
InChIKeyLPNPFHPOLYCQKE-UHFFFAOYSA-N
XLogP2.85
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63409860
N-(1H-pyrazol-4-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 54897524
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
2-(3-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 61078244
N-[2,2-difluoro-2-[4-(1H-pyrazol-4-yl)-2-(trifluoromethyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 126578741
1-[2-(trifluoromethyl)phenyl]but-3-yn-1-one
CID 114962023
1-(2-tert-butylphenyl)-2-(4-iodophenyl)ethanone
CID 114974201
3,3-dimethoxy-1-[2-(trifluoromethyl)phenyl]propan-1-one
CID 113318830
2-(2,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 63411438
2-(1H-pyrazol-4-yl)acetamide
CID 22405808
chloromethane;2-(1-methyl-2,3-dihydro-1-benzoborol-6-yl)-1-[2-(trifluoromethyl)phenyl]ethanone
CID 123455522
2-nitro-1-[2-(trifluoromethyl)phenyl]ethanone
CID 18541433

Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone (CID 159419084) is 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cn[nH]c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LPNPFHPOLYCQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O/c13-12(14,15)10-4-2-1-3-9(10)11(18)5-8-6-16-17-7-8/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone?
2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 254.21 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159419084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).