1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine

C9H16N4O2 — CID 103079653

IUPAC1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
SMILESCC(C)CCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-7(2)4-5-10-9-8(13(14)15)6-12(3)11-9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyLGANJJBHZMDNMR-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.79
Rot. Bonds5

About 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine

1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine (PubChem CID 103079653) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
PubChem CID103079653
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine
SMILESCC(C)CCNc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C9H16N4O2/c1-7(2)4-5-10-9-8(13(14)15)6-12(3)11-9/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyLGANJJBHZMDNMR-UHFFFAOYSA-N
XLogP1.79
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.79
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'}

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Related Compounds

1-methyl-N-(2-methylsulfanylethyl)-4-nitropyrazol-3-amine
CID 103079933
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-(2-methylpropyl)propanamide
CID 103080082
3-[(1-methyl-4-nitropyrazol-3-yl)amino]-N-propan-2-ylpropanamide
CID 103080080
4-methyl-1-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-2-ol
CID 107153465
N-ethyl-N'-(1-methyl-4-nitropyrazol-3-yl)propane-1,3-diamine
CID 103080213
5-[(1-methyl-4-nitropyrazol-3-yl)amino]pentan-1-ol
CID 107318026
4-[(1-methyl-4-nitropyrazol-3-yl)amino]butanamide
CID 103079719
N-(2,2-dimethoxyethyl)-1-methyl-4-nitropyrazol-3-amine
CID 107390111
2-N,2-N,2-trimethyl-1-N-(1-methyl-4-nitropyrazol-3-yl)propane-1,2-diamine
CID 103079835
1-methyl-4-nitro-N-(3-propoxypropyl)pyrazol-3-amine
CID 103080049
1-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-4-nitropyrazol-3-amine
CID 103080014
1-methyl-N-(3-methylbutan-2-yl)-4-nitropyrazol-3-amine
CID 103079678

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine?
The IUPAC name of 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine (CID 103079653) is 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine.
What is the SMILES notation for 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine?
The canonical SMILES for 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine is CC(C)CCNc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine?
The InChIKey is LGANJJBHZMDNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2/c1-7(2)4-5-10-9-8(13(14)15)6-12(3)11-9/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine?
1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine has a molecular weight of 212.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(3-methylbutyl)-4-nitropyrazol-3-amine is sourced from PubChem (CID 103079653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).