1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one

C20H18ClF3N2O2 — CID 3113599

IUPAC1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3N2O2/c21-16-11-9-15(10-12-16)19(28)13-17(20(22,23)24)25-26(19)18(27)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,28H,4,7-8,13H2
InChIKeyKPMIBWVQJRFUJA-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.66
Rot. Bonds5

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

1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 3113599) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID3113599
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClF3N2O2/c21-16-11-9-15(10-12-16)19(28)13-17(20(22,23)24)25-26(19)18(27)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,28H,4,7-8,13H2
InChIKeyKPMIBWVQJRFUJA-UHFFFAOYSA-N
XLogP4.66
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5R)-5-hydroxy-5-(4-methoxyphenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 7374968
1-[(5R)-5-(4-chlorophenyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1005103
1-[(5R)-5-hydroxy-5-(4-nitrophenyl)-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 1050391
1-[(5R)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849273
1-[(5S)-3-(4-chlorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 92849274
1-[(5R)-5-hydroxy-5-thiophen-2-yl-3-(trifluoromethyl)-4H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 7437862
(4-chlorophenyl)-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-hydroxy-5-phenyl-4H-pyrazol-1-yl]methanone
CID 3793306
1-[(5S)-5-(4-bromophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenoxyethanone
CID 1127177
ethyl 5-(4-bromophenyl)-5-hydroxy-1-(4-phenylbutanoyl)-4H-pyrazole-3-carboxylate
CID 3113604
(2-hydroxyphenyl)-[(5S)-5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7378076
[(5S)-5-(4-fluorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 1037019
(2-bromophenyl)-[5-hydroxy-5-phenyl-3-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3113611

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 3113599) is 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1N=C(C(F)(F)F)CC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is KPMIBWVQJRFUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c21-16-11-9-15(10-12-16)19(28)13-17(20(22,23)24)25-26(19)18(27)8-4-7-14-5-2-1-3-6-14/h1-3,5-6,9-12,28H,4,7-8,13H2.
What are the key properties of 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 410.82 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-5-hydroxy-3-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 3113599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).