4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

C19H15N3O4S — CID 18339050

IUPAC4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C19H15N3O4S/c1-12-17(10-13-11-20-18-5-3-2-4-16(13)18)19(23)22(21-12)14-6-8-15(9-7-14)27(24,25)26/h2-11,21H,1H3,(H,24,25,26)/b13-10-
InChIKeyCCWYEAHIGCEGQS-RAXLEYEMSA-N
MW381.41 g/mol
LogP2.98
Rot. Bonds3

About 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid

4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (PubChem CID 18339050) has the molecular formula C19H15N3O4S and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
PubChem CID18339050
Molecular FormulaC19H15N3O4S
Molecular Weight381.41 g/mol
Exact Mass381.08
IUPAC Name4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
SMILESCc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/C=C1/C=Nc2ccccc21
InChIInChI=1S/C19H15N3O4S/c1-12-17(10-13-11-20-18-5-3-2-4-16(13)18)19(23)22(21-12)14-6-8-15(9-7-14)27(24,25)26/h2-11,21H,1H3,(H,24,25,26)/b13-10-
InChIKeyCCWYEAHIGCEGQS-RAXLEYEMSA-N
XLogP2.98
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
2-(3,4-dimethylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 789590
2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
CID 1252549
2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 885136
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
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
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683
4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 22059924
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
4-(indol-3-ylidenemethyl)-3-methyl-2H-1,2-oxazol-5-one
CID 27868285
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
2-(2,4-dimethylphenyl)-3-hydroxy-4-(indol-3-ylidenemethyl)-1H-pyrazol-5-one
CID 137172398

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The IUPAC name of 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid (CID 18339050) is 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The canonical SMILES for 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1/C=C1/C=Nc2ccccc21.
What is the InChIKey of 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
The InChIKey is CCWYEAHIGCEGQS-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H15N3O4S/c1-12-17(10-13-11-20-18-5-3-2-4-16(13)18)19(23)22(21-12)14-6-8-15(9-7-14)27(24,25)26/h2-11,21H,1H3,(H,24,25,26)/b13-10-.
What are the key properties of 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid?
4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid has a molecular weight of 381.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid is sourced from PubChem (CID 18339050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).