[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

C15H16F3N3O4 — CID 7284964

IUPAC[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O4/c1-2-3-4-11-9-14(23,15(16,17)18)20(19-11)13(22)10-5-7-12(8-6-10)21(24)25/h5-8,23H,2-4,9H2,1H3/t14-/m0/s1
InChIKeyRFZGOTCUSAQULI-AWEZNQCLSA-N
MW359.30 g/mol
LogP3.24
Rot. Bonds5

About [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone

[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 7284964) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID7284964
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
SMILESCCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O4/c1-2-3-4-11-9-14(23,15(16,17)18)20(19-11)13(22)10-5-7-12(8-6-10)21(24)25/h5-8,23H,2-4,9H2,1H3/t14-/m0/s1
InChIKeyRFZGOTCUSAQULI-AWEZNQCLSA-N
XLogP3.24
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 45133809
1-[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182473
1-[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 7182474
(4-chlorophenyl)-[(5S)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 7317497
[(5R)-3-hexyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methylphenyl)methanone
CID 7279684
[(5S)-3-[(2R)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057431
[(5R)-3-[(2S)-butan-2-yl]-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
CID 29057434
(4-chlorophenyl)-[5-hydroxy-3-tetradecyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 4600269
[(5R)-5-hydroxy-3-pentyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-methoxyphenyl)methanone
CID 26477096
(4-fluorophenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 39347108
(4-tert-butylphenyl)-[(5S)-5-hydroxy-3-propyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
CID 1111733
[(5R)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(3-hydroxyphenyl)methanone
CID 39388505

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 7284964) is [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is CCCCC1=NN(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@](O)(C(F)(F)F)C1.
What is the InChIKey of [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is RFZGOTCUSAQULI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16F3N3O4/c1-2-3-4-11-9-14(23,15(16,17)18)20(19-11)13(22)10-5-7-12(8-6-10)21(24)25/h5-8,23H,2-4,9H2,1H3/t14-/m0/s1.
What are the key properties of [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 359.30 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 7284964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).