1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine

C9H16N4O2 — CID 103079678

IUPAC1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
SMILESCC(C)C(C)Nc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-6(2)7(3)10-9-8(13(14)15)5-12(4)11-9/h5-7H,1-4H3,(H,10,11)
InChIKeyPZUSIVASPQDFNT-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.78
Rot. Bonds4

About 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine

1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine (PubChem CID 103079678) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
PubChem CID103079678
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
SMILESCC(C)C(C)Nc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-6(2)7(3)10-9-8(13(14)15)5-12(4)11-9/h5-7H,1-4H3,(H,10,11)
InChIKeyPZUSIVASPQDFNT-UHFFFAOYSA-N
XLogP1.78
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine 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-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine?
The IUPAC name of 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine (CID 103079678) is 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine.
What is the SMILES notation for 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine?
The canonical SMILES for 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine is CC(C)C(C)Nc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine?
The InChIKey is PZUSIVASPQDFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-6(2)7(3)10-9-8(13(14)15)5-12(4)11-9/h5-7H,1-4H3,(H,10,11).
What are the key properties of 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine?
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine has a molecular weight of 212.25 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).