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

C21H20F3N3O4 — CID 2884083

IUPAC(4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4/c1-19(2,3)15-8-4-14(5-9-15)18(28)26-20(29,21(22,23)24)12-17(25-26)13-6-10-16(11-7-13)27(30)31/h4-11,29H,12H2,1-3H3
InChIKeyLEFDTQXONIFQQI-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.39
Rot. Bonds3

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

(4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (PubChem CID 2884083) has the molecular formula C21H20F3N3O4 and a molecular weight of 435.40 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
PubChem CID2884083
Molecular FormulaC21H20F3N3O4
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name(4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone
SMILESCC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)CC2(O)C(F)(F)F)cc1
InChIInChI=1S/C21H20F3N3O4/c1-19(2,3)15-8-4-14(5-9-15)18(28)26-20(29,21(22,23)24)12-17(25-26)13-6-10-16(11-7-13)27(30)31/h4-11,29H,12H2,1-3H3
InChIKeyLEFDTQXONIFQQI-UHFFFAOYSA-N
XLogP4.39
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.39
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 (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone (CID 2884083) is (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is CC(C)(C)c1ccc(C(=O)N2N=C(c3ccc([N+](=O)[O-])cc3)CC2(O)C(F)(F)F)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
The InChIKey is LEFDTQXONIFQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4/c1-19(2,3)15-8-4-14(5-9-15)18(28)26-20(29,21(22,23)24)12-17(25-26)13-6-10-16(11-7-13)27(30)31/h4-11,29H,12H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone?
(4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone has a molecular weight of 435.40 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[5-hydroxy-3-(4-nitrophenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone is sourced from PubChem (CID 2884083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).