(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

C14H16F6N4O2 — CID 40641965

IUPAC(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F6N4O2/c1-7(6-23-9(3)4-10(22-23)13(15,16)17)11(25)24-12(26,14(18,19)20)5-8(2)21-24/h4,7,26H,5-6H2,1-3H3/t7-,12+/m0/s1
InChIKeyLBJVAORUMNJEIL-JVXZTZIISA-N
MW386.30 g/mol
LogP2.71
Rot. Bonds3

About (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one

(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (PubChem CID 40641965) has the molecular formula C14H16F6N4O2 and a molecular weight of 386.30 g/mol. Its IUPAC name is (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
PubChem CID40641965
Molecular FormulaC14H16F6N4O2
Molecular Weight386.30 g/mol
Exact Mass386.12
IUPAC Name(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
SMILESCC1=NN(C(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C14H16F6N4O2/c1-7(6-23-9(3)4-10(22-23)13(15,16)17)11(25)24-12(26,14(18,19)20)5-8(2)21-24/h4,7,26H,5-6H2,1-3H3/t7-,12+/m0/s1
InChIKeyLBJVAORUMNJEIL-JVXZTZIISA-N
XLogP2.71
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-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

2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45154034
(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 35527896
(2S)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
CID 7017099
(2R)-3-(4-chloropyrazol-1-yl)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methylpropan-1-one
CID 40610219
(2S)-1-[(5S)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(3-methylpyrazol-1-yl)propan-1-one
CID 40642233
1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 17022611
(2S)-2-methyl-N-(4-methylcyclohexyl)-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 51391361
N-(2-hydroxyphenyl)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566347
N'-hydroxy-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanimidamide
CID 19614626
(2S)-2-hydroxy-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-phenylethanone
CID 1093085
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19566431
(2R)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-methylpyrazol-1-yl)propan-1-one
CID 40642273

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one (CID 40641965) is (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is CC1=NN(C(=O)[C@@H](C)Cn2nc(C(F)(F)F)cc2C)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
The InChIKey is LBJVAORUMNJEIL-JVXZTZIISA-N. The full InChI is InChI=1S/C14H16F6N4O2/c1-7(6-23-9(3)4-10(22-23)13(15,16)17)11(25)24-12(26,14(18,19)20)5-8(2)21-24/h4,7,26H,5-6H2,1-3H3/t7-,12+/m0/s1.
What are the key properties of (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one?
(2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one has a molecular weight of 386.30 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 40641965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).