3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole

C12H15N3O2 — CID 134963732

IUPAC3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)C1C
InChIInChI=1S/C12H15N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-8,10H,1-3H3
InChIKeyAAXRUVURBNDWPL-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.82
Rot. Bonds2

About 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole

3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole (PubChem CID 134963732) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
PubChem CID134963732
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
SMILESCC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)C1C
InChIInChI=1S/C12H15N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-8,10H,1-3H3
InChIKeyAAXRUVURBNDWPL-UHFFFAOYSA-N
XLogP2.82
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.82
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

1-Phenyl-3-(4-nitrophenyl)-2-pyrazoline
CID 622443
1-(4-nitrophenyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazole
CID 2827281
3-methyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 3095685
3-tert-butyl-1-(4-nitrophenyl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 4588891
3,5,5-Trimethyl-1-(4-nitro-phenyl)-4,5-dihydro-1H-pyrazole
CID 4651438
Pyrazole, 4,5-dihydro-3-methyl-1-(p-nitrophenyl)-
CID 85860681
Pyrazole, 4,5-dihydro-3-methyl-1-(2,4-dinitro)phenyl-
CID 171384457
Pyrazole, 4,5-dihydro-4-methyl-1-(p-nitrophenyl)-
CID 171384707
Pyrazole, 4,5-dihydro-5-methyl-1-(p-nitrophenyl)-
CID 171384858
Pyrazole, 3-ethyl-4,5-dihydro-1-(2,4-dinitro)phenyl-
CID 121223894
N-Ethyl-N-(4-nitrophenyl)nitrous amide
CID 14548905
N-ethyl-2-fluoro-4-nitro-N-nitrosoaniline
CID 42647779

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The IUPAC name of 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole (CID 134963732) is 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole is CC1=NN(c2ccc([N+](=O)[O-])cc2)C(C)C1C.
What is the InChIKey of 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
The InChIKey is AAXRUVURBNDWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-9(2)13-14(10(8)3)11-4-6-12(7-5-11)15(16)17/h4-8,10H,1-3H3.
What are the key properties of 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole?
3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole has a molecular weight of 233.27 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-2-(4-nitrophenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 134963732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).