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

C10H10N6O2S — CID 88840886

IUPAC1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile
SMILESCn1c([N+](=O)[O-])cnc1CC(S)n1cc(C#N)cn1
InChIInChI=1S/C10H10N6O2S/c1-14-8(12-5-9(14)16(17)18)2-10(19)15-6-7(3-11)4-13-15/h4-6,10,19H,2H2,1H3
InChIKeySGGVLLSHXFSRQQ-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.07
Rot. Bonds4

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

1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile (PubChem CID 88840886) has the molecular formula C10H10N6O2S and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile
PubChem CID88840886
Molecular FormulaC10H10N6O2S
Molecular Weight278.30 g/mol
Exact Mass278.06
IUPAC Name1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile
SMILESCn1c([N+](=O)[O-])cnc1CC(S)n1cc(C#N)cn1
InChIInChI=1S/C10H10N6O2S/c1-14-8(12-5-9(14)16(17)18)2-10(19)15-6-7(3-11)4-13-15/h4-6,10,19H,2H2,1H3
InChIKeySGGVLLSHXFSRQQ-UHFFFAOYSA-N
XLogP1.07
TPSA102.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.07
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-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile (CID 88840886) is 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile is Cn1c([N+](=O)[O-])cnc1CC(S)n1cc(C#N)cn1.
What is the InChIKey of 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile?
The InChIKey is SGGVLLSHXFSRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N6O2S/c1-14-8(12-5-9(14)16(17)18)2-10(19)15-6-7(3-11)4-13-15/h4-6,10,19H,2H2,1H3.
What are the key properties of 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile?
1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile has a molecular weight of 278.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-5-nitroimidazol-2-yl)-1-sulfanylethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 88840886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).