4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide

C5H4ClN3O3S — CID 106316313

IUPAC4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N=C=O
InChIInChI=1S/C5H4ClN3O3S/c1-9-5(4(6)2-7-9)13(11,12)8-3-10/h2H,1H3
InChIKeyUUGWVKVYUPAYNL-UHFFFAOYSA-N
MW221.62 g/mol
LogP0.10
Rot. Bonds2

About 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide

4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide (PubChem CID 106316313) has the molecular formula C5H4ClN3O3S and a molecular weight of 221.62 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide
PubChem CID106316313
Molecular FormulaC5H4ClN3O3S
Molecular Weight221.62 g/mol
Exact Mass220.97
IUPAC Name4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide
SMILESCn1ncc(Cl)c1S(=O)(=O)N=C=O
InChIInChI=1S/C5H4ClN3O3S/c1-9-5(4(6)2-7-9)13(11,12)8-3-10/h2H,1H3
InChIKeyUUGWVKVYUPAYNL-UHFFFAOYSA-N
XLogP0.10
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide?
The IUPAC name of 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide (CID 106316313) is 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide.
What is the SMILES notation for 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide?
The canonical SMILES for 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide is Cn1ncc(Cl)c1S(=O)(=O)N=C=O.
What is the InChIKey of 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide?
The InChIKey is UUGWVKVYUPAYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3O3S/c1-9-5(4(6)2-7-9)13(11,12)8-3-10/h2H,1H3.
What are the key properties of 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide?
4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide has a molecular weight of 221.62 g/mol, XLogP of 0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-(oxomethylidene)pyrazole-5-sulfonamide is sourced from PubChem (CID 106316313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).