(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol

C9H11N5O2S — CID 88839911

IUPAC(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
SMILESCCn1c([N+](=O)[O-])cnc1C(S)n1cccn1
InChIInChI=1S/C9H11N5O2S/c1-2-12-7(14(15)16)6-10-8(12)9(17)13-5-3-4-11-13/h3-6,9,17H,2H2,1H3
InChIKeyZWYILCDMVURSJH-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.48
Rot. Bonds4

About (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol

(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol (PubChem CID 88839911) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol.

Molecular Properties

Compound Name(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
PubChem CID88839911
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
SMILESCCn1c([N+](=O)[O-])cnc1C(S)n1cccn1
InChIInChI=1S/C9H11N5O2S/c1-2-12-7(14(15)16)6-10-8(12)9(17)13-5-3-4-11-13/h3-6,9,17H,2H2,1H3
InChIKeyZWYILCDMVURSJH-UHFFFAOYSA-N
XLogP1.48
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol 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-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
The IUPAC name of (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol (CID 88839911) is (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol.
What is the SMILES notation for (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
The canonical SMILES for (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol is CCn1c([N+](=O)[O-])cnc1C(S)n1cccn1.
What is the InChIKey of (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
The InChIKey is ZWYILCDMVURSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-2-12-7(14(15)16)6-10-8(12)9(17)13-5-3-4-11-13/h3-6,9,17H,2H2,1H3.
What are the key properties of (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol has a molecular weight of 253.29 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol is sourced from PubChem (CID 88839911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).