(1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol

C9H10N6O4S — CID 88840542

IUPAC(1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
SMILESCCn1c([N+](=O)[O-])cnc1C(S)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N6O4S/c1-2-12-7(15(18)19)4-10-8(12)9(20)13-5-6(3-11-13)14(16)17/h3-5,9,20H,2H2,1H3
InChIKeyGOCICQJREJPGEF-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.39
Rot. Bonds5

About (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol

(1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol (PubChem CID 88840542) has the molecular formula C9H10N6O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol.

Molecular Properties

Compound Name(1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
PubChem CID88840542
Molecular FormulaC9H10N6O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name(1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol
SMILESCCn1c([N+](=O)[O-])cnc1C(S)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N6O4S/c1-2-12-7(15(18)19)4-10-8(12)9(20)13-5-6(3-11-13)14(16)17/h3-5,9,20H,2H2,1H3
InChIKeyGOCICQJREJPGEF-UHFFFAOYSA-N
XLogP1.39
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
The IUPAC name of (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol (CID 88840542) is (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol.
What is the SMILES notation for (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
The canonical SMILES for (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol is CCn1c([N+](=O)[O-])cnc1C(S)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
The InChIKey is GOCICQJREJPGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O4S/c1-2-12-7(15(18)19)4-10-8(12)9(20)13-5-6(3-11-13)14(16)17/h3-5,9,20H,2H2,1H3.
What are the key properties of (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol?
(1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol has a molecular weight of 298.28 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-5-nitroimidazol-2-yl)-(4-nitropyrazol-1-yl)methanethiol is sourced from PubChem (CID 88840542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).