2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol

C9H11N5O2S — CID 88840634

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol
SMILESCn1c([N+](=O)[O-])cnc1CC(S)n1cccn1
InChIInChI=1S/C9H11N5O2S/c1-12-7(10-6-8(12)14(15)16)5-9(17)13-4-2-3-11-13/h2-4,6,9,17H,5H2,1H3
InChIKeyBQEJDMSEERDOBL-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.20
Rot. Bonds4

About 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol

2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol (PubChem CID 88840634) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol
PubChem CID88840634
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol
SMILESCn1c([N+](=O)[O-])cnc1CC(S)n1cccn1
InChIInChI=1S/C9H11N5O2S/c1-12-7(10-6-8(12)14(15)16)5-9(17)13-4-2-3-11-13/h2-4,6,9,17H,5H2,1H3
InChIKeyBQEJDMSEERDOBL-UHFFFAOYSA-N
XLogP1.20
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 ≤ 51.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol (CID 88840634) is 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol is Cn1c([N+](=O)[O-])cnc1CC(S)n1cccn1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol?
The InChIKey is BQEJDMSEERDOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c1-12-7(10-6-8(12)14(15)16)5-9(17)13-4-2-3-11-13/h2-4,6,9,17H,5H2,1H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol?
2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol has a molecular weight of 253.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-1-pyrazol-1-ylethanethiol is sourced from PubChem (CID 88840634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).