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

C15H16F3N3O4 — CID 3123725

IUPAC[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
InChIKeyRFZGOTCUSAQULI-UHFFFAOYSA-N
MW359.30 g/mol
LogP3.24
Rot. Bonds5

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

[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 3123725) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID3123725
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC Name[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
InChIKeyRFZGOTCUSAQULI-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone (CID 3123725) is [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [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 [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is RFZGOTCUSAQULI-UHFFFAOYSA-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.
What are the key properties of [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone?
[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 [3-butyl-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 3123725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).