1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole

C9H13N3O2 — CID 115347637

IUPAC1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole
SMILESCC(C)C(=Cc1cnn(C)c1)[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-7(2)9(12(13)14)4-8-5-10-11(3)6-8/h4-7H,1-3H3
InChIKeyQJLPGCPSWAVAOH-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.69
Rot. Bonds3

About 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole

1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole (PubChem CID 115347637) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole.

Molecular Properties

Compound Name1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole
PubChem CID115347637
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole
SMILESCC(C)C(=Cc1cnn(C)c1)[N+](=O)[O-]
InChIInChI=1S/C9H13N3O2/c1-7(2)9(12(13)14)4-8-5-10-11(3)6-8/h4-7H,1-3H3
InChIKeyQJLPGCPSWAVAOH-UHFFFAOYSA-N
XLogP1.69
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.69
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'}

Analyze 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole?
The IUPAC name of 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole (CID 115347637) is 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole.
What is the SMILES notation for 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole?
The canonical SMILES for 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole is CC(C)C(=Cc1cnn(C)c1)[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole?
The InChIKey is QJLPGCPSWAVAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-7(2)9(12(13)14)4-8-5-10-11(3)6-8/h4-7H,1-3H3.
What are the key properties of 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole?
1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole has a molecular weight of 195.22 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-methyl-2-nitrobut-1-enyl)pyrazole is sourced from PubChem (CID 115347637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).