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

C19H21N3O2 — CID 7098310

IUPAC(3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](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/t17-/m0/s1
InChIKeyFGYDDKFMZJNEHB-KRWDZBQOSA-N
MW323.40 g/mol
LogP4.95
Rot. Bonds3

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

(3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (PubChem CID 7098310) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
PubChem CID7098310
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name(3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
SMILESCC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](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/t17-/m0/s1
InChIKeyFGYDDKFMZJNEHB-KRWDZBQOSA-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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Related Compounds

3-Methyl-1,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 616784
1-Phenyl-3-(4-nitrophenyl)-2-pyrazoline
CID 622443
5-(4-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 349864
1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 2827281
5-ethoxy-1-(4-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole
CID 2827498
5-(3-nitrophenyl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 248776
3-methyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 3095685
2,5-Bis(4-nitrophenyl)-3,4-dihydropyrazole-3-carbonitrile
CID 3129452
3-tert-butyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 4588891
N-[1-(3-nitrophenyl)ethylidene]-4-phenyl-1-piperazinamine
CID 5344435
3-methyl-1-phenyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)-4,5-dihydro-1H-pyrazole
CID 3129770
5-(4-fluorophenyl)-3-(4-methylphenyl)-1-(4-nitrophenyl)-4,5-dihydro-1H-pyrazole
CID 4006420

Frequently Asked Questions

What is the IUPAC name of (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The IUPAC name of (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole (CID 7098310) is (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The canonical SMILES for (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
The InChIKey is FGYDDKFMZJNEHB-KRWDZBQOSA-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/t17-/m0/s1.
What are the key properties of (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole?
(3S)-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 (3S)-5-tert-butyl-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 7098310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).