4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide

C11H9N5O4S — CID 116647241

IUPAC4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(S(N)(=O)=O)c1C#N
InChIInChI=1S/C11H9N5O4S/c1-7-10(6-12)11(21(13,19)20)15(14-7)8-3-2-4-9(5-8)16(17)18/h2-5H,1H3,(H2,13,19,20)
InChIKeyBMTZXHGLMTUEGF-UHFFFAOYSA-N
MW307.29 g/mol
LogP0.61
Rot. Bonds3

About 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide

4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide (PubChem CID 116647241) has the molecular formula C11H9N5O4S and a molecular weight of 307.29 g/mol. Its IUPAC name is 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide
PubChem CID116647241
Molecular FormulaC11H9N5O4S
Molecular Weight307.29 g/mol
Exact Mass307.04
IUPAC Name4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide
SMILESCc1nn(-c2cccc([N+](=O)[O-])c2)c(S(N)(=O)=O)c1C#N
InChIInChI=1S/C11H9N5O4S/c1-7-10(6-12)11(21(13,19)20)15(14-7)8-3-2-4-9(5-8)16(17)18/h2-5H,1H3,(H2,13,19,20)
InChIKeyBMTZXHGLMTUEGF-UHFFFAOYSA-N
XLogP0.61
TPSA144.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 50.61
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide?
The IUPAC name of 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide (CID 116647241) is 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide.
What is the SMILES notation for 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide?
The canonical SMILES for 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide is Cc1nn(-c2cccc([N+](=O)[O-])c2)c(S(N)(=O)=O)c1C#N.
What is the InChIKey of 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide?
The InChIKey is BMTZXHGLMTUEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O4S/c1-7-10(6-12)11(21(13,19)20)15(14-7)8-3-2-4-9(5-8)16(17)18/h2-5H,1H3,(H2,13,19,20).
What are the key properties of 4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide?
4-cyano-3-methyl-1-(3-nitrophenyl)pyrazole-5-sulfonamide has a molecular weight of 307.29 g/mol, XLogP of 0.61, 3 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-nitrophenyl)pyrazole-5-sulfonamide is sourced from PubChem (CID 116647241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).