1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine

C9H14N4O2S — CID 103080025

IUPAC1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCC2CCCS2)n1
InChIInChI=1S/C9H14N4O2S/c1-12-6-8(13(14)15)9(11-12)10-5-7-3-2-4-16-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyZHCNLFAJCGMTNP-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.64
Rot. Bonds4

About 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine

1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine (PubChem CID 103080025) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
PubChem CID103080025
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine
SMILESCn1cc([N+](=O)[O-])c(NCC2CCCS2)n1
InChIInChI=1S/C9H14N4O2S/c1-12-6-8(13(14)15)9(11-12)10-5-7-3-2-4-16-7/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyZHCNLFAJCGMTNP-UHFFFAOYSA-N
XLogP1.64
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitro-N-(thiolan-2-ylmethyl)pyrazol-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-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine?
The IUPAC name of 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine (CID 103080025) is 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine?
The canonical SMILES for 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine is Cn1cc([N+](=O)[O-])c(NCC2CCCS2)n1.
What is the InChIKey of 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine?
The InChIKey is ZHCNLFAJCGMTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c1-12-6-8(13(14)15)9(11-12)10-5-7-3-2-4-16-7/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine?
1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine has a molecular weight of 242.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-(thiolan-2-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 103080025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).