3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine

C13H22N4O2 — CID 107413801

IUPAC3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCC2CCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-4-11-12(17(18)19)13(16(3)15-11)14-8-10-6-5-9(2)7-10/h9-10,14H,4-8H2,1-3H3
InChIKeyZJGRARSSXQJSLW-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.74
Rot. Bonds5

About 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine

3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine (PubChem CID 107413801) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine
PubChem CID107413801
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine
SMILESCCc1nn(C)c(NCC2CCC(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O2/c1-4-11-12(17(18)19)13(16(3)15-11)14-8-10-6-5-9(2)7-10/h9-10,14H,4-8H2,1-3H3
InChIKeyZJGRARSSXQJSLW-UHFFFAOYSA-N
XLogP2.74
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.74
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 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-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 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine (CID 107413801) is 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine is CCc1nn(C)c(NCC2CCC(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is ZJGRARSSXQJSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-11-12(17(18)19)13(16(3)15-11)14-8-10-6-5-9(2)7-10/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine?
3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 266.34 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-N-[(3-methylcyclopentyl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 107413801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).