2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid

C21H22N4O6S — CID 108802205

IUPAC2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C(=O)Nc3cc(CC(=O)O)ccc3O)cnn2C)cc1
InChIInChI=1S/C21H22N4O6S/c1-13-4-7-15(8-5-13)32(30,31)25(3)21-16(12-22-24(21)2)20(29)23-17-10-14(11-19(27)28)6-9-18(17)26/h4-10,12,26H,11H2,1-3H3,(H,23,29)(H,27,28)
InChIKeySTXUJFRMMSXOSZ-UHFFFAOYSA-N
MW458.50 g/mol
LogP2.14
Rot. Bonds7

About 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid

2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid (PubChem CID 108802205) has the molecular formula C21H22N4O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid
PubChem CID108802205
Molecular FormulaC21H22N4O6S
Molecular Weight458.50 g/mol
Exact Mass458.13
IUPAC Name2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid
SMILESCc1ccc(S(=O)(=O)N(C)c2c(C(=O)Nc3cc(CC(=O)O)ccc3O)cnn2C)cc1
InChIInChI=1S/C21H22N4O6S/c1-13-4-7-15(8-5-13)32(30,31)25(3)21-16(12-22-24(21)2)20(29)23-17-10-14(11-19(27)28)6-9-18(17)26/h4-10,12,26H,11H2,1-3H3,(H,23,29)(H,27,28)
InChIKeySTXUJFRMMSXOSZ-UHFFFAOYSA-N
XLogP2.14
TPSA141.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dichlorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789206
methyl 2-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
CID 108802252
N-(2-chloro-3-pyridinyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789287
ethyl 1-methyl-5-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]pyrazole-4-carboxylate
CID 108802199
N-(2-methoxyethyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789220
N-(3H-benzimidazol-5-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802237
N-(3-chloro-4-fluorophenyl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802110
N-benzhydryl-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789235
N-[(2-chlorophenyl)methyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789226
N-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108789276
propyl 4-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]benzoate
CID 108802167
N-(3-cyano-4,5-dimethylfuran-2-yl)-1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide
CID 108802173

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid (CID 108802205) is 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid is Cc1ccc(S(=O)(=O)N(C)c2c(C(=O)Nc3cc(CC(=O)O)ccc3O)cnn2C)cc1.
What is the InChIKey of 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid?
The InChIKey is STXUJFRMMSXOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6S/c1-13-4-7-15(8-5-13)32(30,31)25(3)21-16(12-22-24(21)2)20(29)23-17-10-14(11-19(27)28)6-9-18(17)26/h4-10,12,26H,11H2,1-3H3,(H,23,29)(H,27,28).
What are the key properties of 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid?
2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid has a molecular weight of 458.50 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[[1-methyl-5-[methyl-(4-methylphenyl)sulfonylamino]pyrazole-4-carbonyl]amino]phenyl]acetic acid is sourced from PubChem (CID 108802205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).