4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide

C10H14N4O4S2 — CID 116647223

IUPAC4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide
SMILESCc1nn(C2(C)CCS(=O)(=O)C2)c(S(N)(=O)=O)c1C#N
InChIInChI=1S/C10H14N4O4S2/c1-7-8(5-11)9(20(12,17)18)14(13-7)10(2)3-4-19(15,16)6-10/h3-4,6H2,1-2H3,(H2,12,17,18)
InChIKeyCTEHYQQDNLBSII-UHFFFAOYSA-N
MW318.38 g/mol
LogP-0.76
Rot. Bonds2

About 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide

4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide (PubChem CID 116647223) has the molecular formula C10H14N4O4S2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide
PubChem CID116647223
Molecular FormulaC10H14N4O4S2
Molecular Weight318.38 g/mol
Exact Mass318.05
IUPAC Name4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide
SMILESCc1nn(C2(C)CCS(=O)(=O)C2)c(S(N)(=O)=O)c1C#N
InChIInChI=1S/C10H14N4O4S2/c1-7-8(5-11)9(20(12,17)18)14(13-7)10(2)3-4-19(15,16)6-10/h3-4,6H2,1-2H3,(H2,12,17,18)
InChIKeyCTEHYQQDNLBSII-UHFFFAOYSA-N
XLogP-0.76
TPSA135.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide 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 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide?
The IUPAC name of 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide (CID 116647223) is 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide.
What is the SMILES notation for 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide?
The canonical SMILES for 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide is Cc1nn(C2(C)CCS(=O)(=O)C2)c(S(N)(=O)=O)c1C#N.
What is the InChIKey of 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide?
The InChIKey is CTEHYQQDNLBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4S2/c1-7-8(5-11)9(20(12,17)18)14(13-7)10(2)3-4-19(15,16)6-10/h3-4,6H2,1-2H3,(H2,12,17,18).
What are the key properties of 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide?
4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide has a molecular weight of 318.38 g/mol, XLogP of -0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-methyl-1-(3-methyl-1,1-dioxothiolan-3-yl)pyrazole-5-sulfonamide is sourced from PubChem (CID 116647223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).