2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol

C9H10N6O4S — CID 88840014

IUPAC2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol
SMILESCn1c([N+](=O)[O-])cnc1CC(S)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N6O4S/c1-12-7(10-4-8(12)15(18)19)2-9(20)13-5-6(3-11-13)14(16)17/h3-5,9,20H,2H2,1H3
InChIKeyVOVPPQCLVANHPF-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.10
Rot. Bonds5

About 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol

2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol (PubChem CID 88840014) has the molecular formula C9H10N6O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol.

Molecular Properties

Compound Name2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol
PubChem CID88840014
Molecular FormulaC9H10N6O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol
SMILESCn1c([N+](=O)[O-])cnc1CC(S)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C9H10N6O4S/c1-12-7(10-4-8(12)15(18)19)2-9(20)13-5-6(3-11-13)14(16)17/h3-5,9,20H,2H2,1H3
InChIKeyVOVPPQCLVANHPF-UHFFFAOYSA-N
XLogP1.10
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 ≤ 51.10
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 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol?
The IUPAC name of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol (CID 88840014) is 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol.
What is the SMILES notation for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol?
The canonical SMILES for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol is Cn1c([N+](=O)[O-])cnc1CC(S)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol?
The InChIKey is VOVPPQCLVANHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O4S/c1-12-7(10-4-8(12)15(18)19)2-9(20)13-5-6(3-11-13)14(16)17/h3-5,9,20H,2H2,1H3.
What are the key properties of 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol?
2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol has a molecular weight of 298.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-5-nitroimidazol-2-yl)-1-(4-nitropyrazol-1-yl)ethanethiol is sourced from PubChem (CID 88840014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).