1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride

C10H14ClN3O5S — CID 115371429

IUPAC1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCOC1CCCC(n2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)C1
InChIInChI=1S/C10H14ClN3O5S/c1-19-8-4-2-3-7(5-8)13-6-9(20(11,17)18)10(12-13)14(15)16/h6-8H,2-5H2,1H3
InChIKeyAZUODCFCKKDMIU-UHFFFAOYSA-N
MW323.76 g/mol
LogP1.85
Rot. Bonds4

About 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride

1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride (PubChem CID 115371429) has the molecular formula C10H14ClN3O5S and a molecular weight of 323.76 g/mol. Its IUPAC name is 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride
PubChem CID115371429
Molecular FormulaC10H14ClN3O5S
Molecular Weight323.76 g/mol
Exact Mass323.03
IUPAC Name1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride
SMILESCOC1CCCC(n2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)C1
InChIInChI=1S/C10H14ClN3O5S/c1-19-8-4-2-3-7(5-8)13-6-9(20(11,17)18)10(12-13)14(15)16/h6-8H,2-5H2,1H3
InChIKeyAZUODCFCKKDMIU-UHFFFAOYSA-N
XLogP1.85
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 51.85
H-Bond Donors ≤ 50
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'}

Analyze 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride?
The IUPAC name of 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride (CID 115371429) is 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride.
What is the SMILES notation for 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride?
The canonical SMILES for 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride is COC1CCCC(n2cc(S(=O)(=O)Cl)c([N+](=O)[O-])n2)C1.
What is the InChIKey of 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride?
The InChIKey is AZUODCFCKKDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O5S/c1-19-8-4-2-3-7(5-8)13-6-9(20(11,17)18)10(12-13)14(15)16/h6-8H,2-5H2,1H3.
What are the key properties of 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride?
1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride has a molecular weight of 323.76 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxycyclohexyl)-3-nitropyrazole-4-sulfonyl chloride is sourced from PubChem (CID 115371429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).