[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone

C14H12ClF3N2O2 — CID 4256880

IUPAC[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1NC(c2ccc(Cl)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C14H12ClF3N2O2/c15-10-5-3-8(4-6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)9-1-2-9/h3-7,9,19,22H,1-2H2
InChIKeyXDARGLGWARRASA-UHFFFAOYSA-N
MW332.71 g/mol
LogP2.69
Rot. Bonds2

About [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone

[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone (PubChem CID 4256880) has the molecular formula C14H12ClF3N2O2 and a molecular weight of 332.71 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone
PubChem CID4256880
Molecular FormulaC14H12ClF3N2O2
Molecular Weight332.71 g/mol
Exact Mass332.05
IUPAC Name[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1NC(c2ccc(Cl)cc2)=CC1(O)C(F)(F)F
InChIInChI=1S/C14H12ClF3N2O2/c15-10-5-3-8(4-6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)9-1-2-9/h3-7,9,19,22H,1-2H2
InChIKeyXDARGLGWARRASA-UHFFFAOYSA-N
XLogP2.69
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.71
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chlorophenyl)-[(3S)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1897403
(4-chlorophenyl)-[(3R)-3-hydroxy-5-phenyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1897404
[(3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-phenylmethanone
CID 1900357
[(3R)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-phenylmethanone
CID 1900358
(4-chlorophenyl)-[(3S)-3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915771
(4-chlorophenyl)-[(3R)-3-hydroxy-3,5-bis(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 1915772
(3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxamide
CID 2059644
tert-butyl (3S)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 2265124
tert-butyl (3R)-5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazole-2-carboxylate
CID 2265125
(4-chlorophenyl)-[(3S)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 2307045
(4-chlorophenyl)-[(3R)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]methanone
CID 2307046
[5-cyclopropyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-(2,4-dichlorophenyl)methanone
CID 3689721

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone?
The IUPAC name of [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone (CID 4256880) is [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone?
The canonical SMILES for [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone is O=C(C1CC1)N1NC(c2ccc(Cl)cc2)=CC1(O)C(F)(F)F.
What is the InChIKey of [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone?
The InChIKey is XDARGLGWARRASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2/c15-10-5-3-8(4-6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)9-1-2-9/h3-7,9,19,22H,1-2H2.
What are the key properties of [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone?
[5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone has a molecular weight of 332.71 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-cyclopropylmethanone is sourced from PubChem (CID 4256880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).