3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide

C6H7N3O3S — CID 82076458

IUPAC3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N=C=O
InChIInChI=1S/C6H7N3O3S/c1-4-6(5(2)9-8-4)13(11,12)7-3-10/h1-2H3,(H,8,9)
InChIKeyFJCHFDAEVGWSAV-UHFFFAOYSA-N
MW201.21 g/mol
LogP0.05
Rot. Bonds2

About 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide

3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide (PubChem CID 82076458) has the molecular formula C6H7N3O3S and a molecular weight of 201.21 g/mol. Its IUPAC name is 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide
PubChem CID82076458
Molecular FormulaC6H7N3O3S
Molecular Weight201.21 g/mol
Exact Mass201.02
IUPAC Name3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N=C=O
InChIInChI=1S/C6H7N3O3S/c1-4-6(5(2)9-8-4)13(11,12)7-3-10/h1-2H3,(H,8,9)
InChIKeyFJCHFDAEVGWSAV-UHFFFAOYSA-N
XLogP0.05
TPSA92.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.21
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethyl-1H-pyrazol-4-yl)-trimethyl-λ4-sulfane
CID 123906722
N,N-bis(2-cyanoethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 16767614
3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
2-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]acetonitrile
CID 28705369
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-methylsulfonylpiperazine
CID 60700150
3,5-dimethyl-N-(3-methylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 43091250
N-[2-(methanesulfonamido)ethyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43420752
3-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-1,3-thiazolidine
CID 122332190
N-(2-chloroethyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65033381
N-butyl-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 43091242
3,5-dimethyl-N-(2-methylcyclopropyl)-1H-pyrazole-4-sulfonamide
CID 62409421
N-(3,5-dimethylphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 866897

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide (CID 82076458) is 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)N=C=O.
What is the InChIKey of 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide?
The InChIKey is FJCHFDAEVGWSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O3S/c1-4-6(5(2)9-8-4)13(11,12)7-3-10/h1-2H3,(H,8,9).
What are the key properties of 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide?
3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide has a molecular weight of 201.21 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(oxomethylidene)-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 82076458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).