5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole

C19H21N3O2 — CID 4588891

IUPAC5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)18-13-17(14-7-5-4-6-8-14)21(20-18)15-9-11-16(12-10-15)22(23)24/h4-12,17H,13H2,1-3H3
InChIKeyFGYDDKFMZJNEHB-UHFFFAOYSA-N
MW323.40 g/mol
LogP4.95
Rot. Bonds3

About 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole

5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (PubChem CID 4588891) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
PubChem CID4588891
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)18-13-17(14-7-5-4-6-8-14)21(20-18)15-9-11-16(12-10-15)22(23)24/h4-12,17H,13H2,1-3H3
InChIKeyFGYDDKFMZJNEHB-UHFFFAOYSA-N
XLogP4.95
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 54.95
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 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The IUPAC name of 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (CID 4588891) is 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)C1.
What is the InChIKey of 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The InChIKey is FGYDDKFMZJNEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,3)18-13-17(14-7-5-4-6-8-14)21(20-18)15-9-11-16(12-10-15)22(23)24/h4-12,17H,13H2,1-3H3.
What are the key properties of 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole has a molecular weight of 323.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 4588891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).