1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole

C19H18FN3O2 — CID 130297486

IUPAC1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
SMILESCC(C)(C)n1ncc(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-19(2,3)22-18(14-4-8-15(20)9-5-14)17(12-21-22)13-6-10-16(11-7-13)23(24)25/h4-12H,1-3H3
InChIKeyXTIXICJBPFGLLL-UHFFFAOYSA-N
MW339.37 g/mol
LogP5.02
Rot. Bonds3

About 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole

1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole (PubChem CID 130297486) has the molecular formula C19H18FN3O2 and a molecular weight of 339.37 g/mol. Its IUPAC name is 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole.

Molecular Properties

Compound Name1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
PubChem CID130297486
Molecular FormulaC19H18FN3O2
Molecular Weight339.37 g/mol
Exact Mass339.14
IUPAC Name1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole
SMILESCC(C)(C)n1ncc(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C19H18FN3O2/c1-19(2,3)22-18(14-4-8-15(20)9-5-14)17(12-21-22)13-6-10-16(11-7-13)23(24)25/h4-12H,1-3H3
InChIKeyXTIXICJBPFGLLL-UHFFFAOYSA-N
XLogP5.02
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole?
The IUPAC name of 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole (CID 130297486) is 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole.
What is the SMILES notation for 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole?
The canonical SMILES for 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole is CC(C)(C)n1ncc(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole?
The InChIKey is XTIXICJBPFGLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2/c1-19(2,3)22-18(14-4-8-15(20)9-5-14)17(12-21-22)13-6-10-16(11-7-13)23(24)25/h4-12H,1-3H3.
What are the key properties of 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole?
1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole has a molecular weight of 339.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4-fluorophenyl)-4-(4-nitrophenyl)pyrazole is sourced from PubChem (CID 130297486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).