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

C15H17F3N2O2 — CID 2869295

IUPAC1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c1-11-10-14(22,15(16,17)18)20(19-11)13(21)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,22H,5,8-10H2,1H3
InChIKeyDHWOINVDKAKWOX-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.87
Rot. Bonds4

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

1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (PubChem CID 2869295) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
PubChem CID2869295
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one
SMILESCC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1
InChIInChI=1S/C15H17F3N2O2/c1-11-10-14(22,15(16,17)18)20(19-11)13(21)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,22H,5,8-10H2,1H3
InChIKeyDHWOINVDKAKWOX-UHFFFAOYSA-N
XLogP2.87
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[5-hydroxy-3-methyl-5-(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-[3-ethyl-5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]-3-phenylpropan-1-one
CID 2869252
4-{[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]carbonyl}benzamide
CID 4100986
cyclopropyl[5-hydroxy-5-(pentafluoroethyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3409093
cyclopropyl[5-hydroxy-3-phenyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]methanone
CID 3147074
Cyclopropyl-[3-(4-fluoro-phenyl)-5-hydroxy-5-trifluoromethyl-4,5-dihydro-pyrazol-1-yl]-methanone
CID 3148316
5-tert-butyl-1-(4-phenylbutanoyl)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 15998353
3-Ethyl-1-(4-iodobenzoyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 615676
1-benzoyl-5-tert-butyl-3-(difluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 2857673
[5-hydroxy-3-methyl-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl](phenyl)methanone
CID 2858817
1-[3-(4-fluorophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 3760897
1-Benzoyl-3,5-bis(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-ol
CID 384016
2-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl]-5-methyl-4H-pyrazol-3-one
CID 2730660

Frequently Asked Questions

What is the IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one (CID 2869295) is 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is CC1=NN(C(=O)CCCc2ccccc2)C(O)(C(F)(F)F)C1.
What is the InChIKey of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
The InChIKey is DHWOINVDKAKWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-11-10-14(22,15(16,17)18)20(19-11)13(21)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,22H,5,8-10H2,1H3.
What are the key properties of 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one?
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one has a molecular weight of 314.31 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 2869295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).