1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile

C9H8N6O2S — CID 88839730

IUPAC1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCn1c([N+](=O)[O-])cnc1C(S)n1cc(C#N)cn1
InChIInChI=1S/C9H8N6O2S/c1-13-7(15(16)17)4-11-8(13)9(18)14-5-6(2-10)3-12-14/h3-5,9,18H,1H3
InChIKeyDUMRKLPJLKCQER-UHFFFAOYSA-N
MW264.27 g/mol
LogP0.87
Rot. Bonds3

About 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile

1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile (PubChem CID 88839730) has the molecular formula C9H8N6O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile
PubChem CID88839730
Molecular FormulaC9H8N6O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile
SMILESCn1c([N+](=O)[O-])cnc1C(S)n1cc(C#N)cn1
InChIInChI=1S/C9H8N6O2S/c1-13-7(15(16)17)4-11-8(13)9(18)14-5-6(2-10)3-12-14/h3-5,9,18H,1H3
InChIKeyDUMRKLPJLKCQER-UHFFFAOYSA-N
XLogP0.87
TPSA102.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile (CID 88839730) is 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile is Cn1c([N+](=O)[O-])cnc1C(S)n1cc(C#N)cn1.
What is the InChIKey of 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile?
The InChIKey is DUMRKLPJLKCQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O2S/c1-13-7(15(16)17)4-11-8(13)9(18)14-5-6(2-10)3-12-14/h3-5,9,18H,1H3.
What are the key properties of 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile?
1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile has a molecular weight of 264.27 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methyl-5-nitroimidazol-2-yl)-sulfanylmethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 88839730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).