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

C8H9N5O2S — CID 88839883

IUPAC(1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
SMILESCn1c([N+](=O)[O-])cnc1C(S)n1cccn1
InChIInChI=1S/C8H9N5O2S/c1-11-6(13(14)15)5-9-7(11)8(16)12-4-2-3-10-12/h2-5,8,16H,1H3
InChIKeyBCMCZNWSPNTFLK-UHFFFAOYSA-N
MW239.26 g/mol
LogP1.00
Rot. Bonds3

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

(1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol (PubChem CID 88839883) has the molecular formula C8H9N5O2S and a molecular weight of 239.26 g/mol. Its IUPAC name is (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol.

Molecular Properties

Compound Name(1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
PubChem CID88839883
Molecular FormulaC8H9N5O2S
Molecular Weight239.26 g/mol
Exact Mass239.05
IUPAC Name(1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
SMILESCn1c([N+](=O)[O-])cnc1C(S)n1cccn1
InChIInChI=1S/C8H9N5O2S/c1-11-6(13(14)15)5-9-7(11)8(16)12-4-2-3-10-12/h2-5,8,16H,1H3
InChIKeyBCMCZNWSPNTFLK-UHFFFAOYSA-N
XLogP1.00
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 51.00
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 (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
The IUPAC name of (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol (CID 88839883) is (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol.
What is the SMILES notation for (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
The canonical SMILES for (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol is Cn1c([N+](=O)[O-])cnc1C(S)n1cccn1.
What is the InChIKey of (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
The InChIKey is BCMCZNWSPNTFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O2S/c1-11-6(13(14)15)5-9-7(11)8(16)12-4-2-3-10-12/h2-5,8,16H,1H3.
What are the key properties of (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol?
(1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol has a molecular weight of 239.26 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol is sourced from PubChem (CID 88839883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).