(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

C17H22F3N3O2 — CID 7409673

IUPAC(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCCCCC1=NN(C(=O)c2ccccc2N)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-2-3-4-5-8-12-11-16(25,17(18,19)20)23(22-12)15(24)13-9-6-7-10-14(13)21/h6-7,9-10,25H,2-5,8,11,21H2,1H3/t16-/m1/s1
InChIKeyOWCFAHARQNKNMH-MRXNPFEDSA-N
MW357.38 g/mol
LogP3.69
Rot. Bonds6

About (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 7409673) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID7409673
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCCCCCCC1=NN(C(=O)c2ccccc2N)[C@](O)(C(F)(F)F)C1
InChIInChI=1S/C17H22F3N3O2/c1-2-3-4-5-8-12-11-16(25,17(18,19)20)23(22-12)15(24)13-9-6-7-10-14(13)21/h6-7,9-10,25H,2-5,8,11,21H2,1H3/t16-/m1/s1
InChIKeyOWCFAHARQNKNMH-MRXNPFEDSA-N
XLogP3.69
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone 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

[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxyphenyl)methanone
CID 40563540
(2-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7182302
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 7316862
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 7279684
(4-chlorophenyl)-[5-hydroxy-3-tetradecyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4600269
furan-2-yl-[(5S)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 40502190
furan-2-yl-[3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 3142710
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-methoxyphenyl)methanone
CID 7182298
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505
1-[5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(2-methylphenoxy)ethanone
CID 3130316
(2-bromophenyl)-[5-hydroxy-3-(2-methylpropyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 2917296

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 7409673) is (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CCCCCCC1=NN(C(=O)c2ccccc2N)[C@](O)(C(F)(F)F)C1.
What is the InChIKey of (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is OWCFAHARQNKNMH-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-2-3-4-5-8-12-11-16(25,17(18,19)20)23(22-12)15(24)13-9-6-7-10-14(13)21/h6-7,9-10,25H,2-5,8,11,21H2,1H3/t16-/m1/s1.
What are the key properties of (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 357.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)-[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 7409673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).