3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole

C8H11N3O2 — CID 130657515

IUPAC3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
SMILESC=C(C)Cn1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C8H11N3O2/c1-6(2)4-10-5-8(11(12)13)7(3)9-10/h5H,1,4H2,2-3H3
InChIKeyMOFJOBGPGLRQRE-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.68
Rot. Bonds3

About 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole

3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole (PubChem CID 130657515) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole.

Molecular Properties

Compound Name3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
PubChem CID130657515
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole
SMILESC=C(C)Cn1cc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C8H11N3O2/c1-6(2)4-10-5-8(11(12)13)7(3)9-10/h5H,1,4H2,2-3H3
InChIKeyMOFJOBGPGLRQRE-UHFFFAOYSA-N
XLogP1.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole 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-(3-aminopropyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19621086
N-hexyl-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522099
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522147
N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539994
ethyl (E)-3-[[2-(3-methyl-4-nitropyrazol-1-yl)acetyl]amino]but-2-enoate
CID 19522301
3-(3-methyl-4-nitropyrazol-1-yl)propanehydrazide
CID 7018422
1-[(4-fluorophenyl)methyl]-3-methyl-4-nitropyrazole
CID 75500187
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699
1-(2-chloroprop-2-enyl)-4-nitropyrazole-3-carboxylic acid
CID 107345734
2-methyl-2-(3-methyl-4-nitropyrazol-1-yl)propane-1,3-diol
CID 90010688
N-(2-chloro-5-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522188

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole?
The IUPAC name of 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole (CID 130657515) is 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole.
What is the SMILES notation for 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole?
The canonical SMILES for 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole is C=C(C)Cn1cc([N+](=O)[O-])c(C)n1.
What is the InChIKey of 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole?
The InChIKey is MOFJOBGPGLRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-6(2)4-10-5-8(11(12)13)7(3)9-10/h5H,1,4H2,2-3H3.
What are the key properties of 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole?
3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole has a molecular weight of 181.19 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methylprop-2-enyl)-4-nitropyrazole is sourced from PubChem (CID 130657515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).