4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide

C11H11N3O4S — CID 71761640

IUPAC4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
SMILESCc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C=O
InChIInChI=1S/C11H11N3O4S/c1-7-10(6-15)11(16)14(13-7)8-2-4-9(5-3-8)19(12,17)18/h2-6,13H,1H3,(H2,12,17,18)
InChIKeyZUDSJVNQOZHXAO-UHFFFAOYSA-N
MW281.29 g/mol
LogP-0.07
Rot. Bonds3

About 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide (PubChem CID 71761640) has the molecular formula C11H11N3O4S and a molecular weight of 281.29 g/mol. Its IUPAC name is 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
PubChem CID71761640
Molecular FormulaC11H11N3O4S
Molecular Weight281.29 g/mol
Exact Mass281.05
IUPAC Name4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
SMILESCc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C=O
InChIInChI=1S/C11H11N3O4S/c1-7-10(6-15)11(16)14(13-7)8-2-4-9(5-3-8)19(12,17)18/h2-6,13H,1H3,(H2,12,17,18)
InChIKeyZUDSJVNQOZHXAO-UHFFFAOYSA-N
XLogP-0.07
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzoic acid
CID 20576627
4-[5-methyl-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-2-yl]benzenesulfonamide
CID 135883470
5-methoxy-2-(4-methylphenyl)-3-oxo-1H-pyrazole-4-carbaldehyde
CID 20576669
4-[5-methyl-4-[5-[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]penta-1,3,4-trienyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 54144280
4-(tert-butyliminomethyl)-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 135628388
4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
CID 135414861
4-[5-methyl-4-[(E)-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]methyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 6087952
4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide
CID 4222773
4-(5-oxo-3-phenyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
CID 10403463
4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride
CID 135391805
4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 18339050
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide (CID 71761640) is 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide is Cc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C=O.
What is the InChIKey of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide?
The InChIKey is ZUDSJVNQOZHXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4S/c1-7-10(6-15)11(16)14(13-7)8-2-4-9(5-3-8)19(12,17)18/h2-6,13H,1H3,(H2,12,17,18).
What are the key properties of 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide?
4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide has a molecular weight of 281.29 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 71761640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).