1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one

C21H21F3N2O2 — CID 2291743

IUPAC1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
SMILESCc1ccc(C2=C[C@](O)(C(F)(F)F)N(C(=O)CCCc3ccccc3)N2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-15-10-12-17(13-11-15)18-14-20(28,21(22,23)24)26(25-18)19(27)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-14,25,28H,5,8-9H2,1H3/t20-/m0/s1
InChIKeyBVOUMSUSOGRMRY-FQEVSTJZSA-N
MW390.41 g/mol
LogP3.96
Rot. Bonds5

About 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one

1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one (PubChem CID 2291743) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
PubChem CID2291743
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one
SMILESCc1ccc(C2=C[C@](O)(C(F)(F)F)N(C(=O)CCCc3ccccc3)N2)cc1
InChIInChI=1S/C21H21F3N2O2/c1-15-10-12-17(13-11-15)18-14-20(28,21(22,23)24)26(25-18)19(27)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-14,25,28H,5,8-9H2,1H3/t20-/m0/s1
InChIKeyBVOUMSUSOGRMRY-FQEVSTJZSA-N
XLogP3.96
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-hydroxy-5-methyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 4742947
2-[5-butyl-3-hydroxy-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-oxo-N-(2-phenylethyl)acetamide
CID 4181848
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
5-phenylpentan-2-one
CID 16701
(2R)-2-hydroxy-1-[(3R)-3-hydroxy-5-propyl-3-(trifluoromethyl)-1H-pyrazol-2-yl]-2-phenylethanone
CID 2213303
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
1-[5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 2916844
1-[(5R)-5-hydroxy-3-(3-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
CID 1322147
4-(4-methylphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-1-one
CID 55771645
7,7-dimethyl-1-phenyloctan-4-one
CID 105093400

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one (CID 2291743) is 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one is Cc1ccc(C2=C[C@](O)(C(F)(F)F)N(C(=O)CCCc3ccccc3)N2)cc1.
What is the InChIKey of 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one?
The InChIKey is BVOUMSUSOGRMRY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-15-10-12-17(13-11-15)18-14-20(28,21(22,23)24)26(25-18)19(27)9-5-8-16-6-3-2-4-7-16/h2-4,6-7,10-14,25,28H,5,8-9H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one?
1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one has a molecular weight of 390.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-2-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 2291743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).