1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide

C9H13IN4O3S — CID 137499485

IUPAC1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CCCC2)n(CI)n1
InChIInChI=1S/C9H13IN4O3S/c10-6-14-7(5-8(12-14)18(11,16)17)9(15)13-3-1-2-4-13/h5H,1-4,6H2,(H2,11,16,17)
InChIKeyKSHGRYOKPAJTET-UHFFFAOYSA-N
MW384.20 g/mol
LogP0.16
Rot. Bonds3

About 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide

1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide (PubChem CID 137499485) has the molecular formula C9H13IN4O3S and a molecular weight of 384.20 g/mol. Its IUPAC name is 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide.

Molecular Properties

Compound Name1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide
PubChem CID137499485
Molecular FormulaC9H13IN4O3S
Molecular Weight384.20 g/mol
Exact Mass383.98
IUPAC Name1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide
SMILESNS(=O)(=O)c1cc(C(=O)N2CCCC2)n(CI)n1
InChIInChI=1S/C9H13IN4O3S/c10-6-14-7(5-8(12-14)18(11,16)17)9(15)13-3-1-2-4-13/h5H,1-4,6H2,(H2,11,16,17)
InChIKeyKSHGRYOKPAJTET-UHFFFAOYSA-N
XLogP0.16
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide?
The IUPAC name of 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide (CID 137499485) is 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide.
What is the SMILES notation for 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide?
The canonical SMILES for 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide is NS(=O)(=O)c1cc(C(=O)N2CCCC2)n(CI)n1.
What is the InChIKey of 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide?
The InChIKey is KSHGRYOKPAJTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN4O3S/c10-6-14-7(5-8(12-14)18(11,16)17)9(15)13-3-1-2-4-13/h5H,1-4,6H2,(H2,11,16,17).
What are the key properties of 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide?
1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide has a molecular weight of 384.20 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-5-(pyrrolidine-1-carbonyl)pyrazole-3-sulfonamide is sourced from PubChem (CID 137499485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).