benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene

C12H13N5O2 — CID 91222541

IUPACbenzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
SMILESCc1nn(C)c(/N=N/Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-9-11(17(18)19)12(16(2)15-9)14-13-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b14-13+
InChIKeyIVFJLANMIJJRIR-BUHFOSPRSA-N
MW259.27 g/mol
LogP2.92
Rot. Bonds4

About benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene

benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene (PubChem CID 91222541) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene.

Molecular Properties

Compound Namebenzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
PubChem CID91222541
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Namebenzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene
SMILESCc1nn(C)c(/N=N/Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-9-11(17(18)19)12(16(2)15-9)14-13-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b14-13+
InChIKeyIVFJLANMIJJRIR-BUHFOSPRSA-N
XLogP2.92
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
1-(4-fluorobenzyl)-5-methyl-3-nitro-1H-pyrazole
CID 1506733
1-(2-Fluoro-benzyl)-5-methyl-3-nitro-1H-pyrazole
CID 823300
5-methyl-3-nitro-1-(pentafluorobenzyl)-1H-pyrazole
CID 2060885
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-phenethyl-acetamide
CID 3104809
Benzyl-[4-(1,5-dimethyl-4-nitro-1H-pyrazol-3-ylazo)-phenyl]-ethyl-amine
CID 3651651
4-[(1,5-dimethyl-4-nitropyrazol-3-yl)diazenyl]-N,N-diethylaniline
CID 3776314
3-Methyl-1-(2-methylphenyl)-4-nitrosopyrazol-5-amine
CID 4036674
(1E)-1-(2,4-difluorophenyl)ethanone (1,3-dimethyl-4-nitro-1H-pyrazol-5-yl)hydrazone
CID 9629922
1-[(4-Bromophenyl)methyl]-3,5-dimethyl-4-nitro-1H-pyrazole
CID 846913
1,3-dimethyl-4-(3-nitrophenyl)-7,8-dihydro-6H-pyrazolo[5,4-e][1,4]diazepine
CID 136114679
1-(4-fluorobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
CID 842805

Frequently Asked Questions

What is the IUPAC name of benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
The IUPAC name of benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene (CID 91222541) is benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene.
What is the SMILES notation for benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
The canonical SMILES for benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene is Cc1nn(C)c(/N=N/Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
The InChIKey is IVFJLANMIJJRIR-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-9-11(17(18)19)12(16(2)15-9)14-13-8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3/b14-13+.
What are the key properties of benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene?
benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene has a molecular weight of 259.27 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(1,3-dimethyl-4-nitropyrazol-5-yl)diazene is sourced from PubChem (CID 91222541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).