4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C20H21N3O6S — CID 136544253

IUPAC4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C1CC(c2ccccc2O)=NN1C(=O)CCC(=O)O
InChIInChI=1S/C20H21N3O6S/c1-30(28,29)22-15-8-4-2-6-13(15)17-12-16(14-7-3-5-9-18(14)24)21-23(17)19(25)10-11-20(26)27/h2-9,17,22,24H,10-12H2,1H3,(H,26,27)
InChIKeyDVQAXTVHARECCI-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.31
Rot. Bonds7

About 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 136544253) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID136544253
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC Name4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCS(=O)(=O)Nc1ccccc1C1CC(c2ccccc2O)=NN1C(=O)CCC(=O)O
InChIInChI=1S/C20H21N3O6S/c1-30(28,29)22-15-8-4-2-6-13(15)17-12-16(14-7-3-5-9-18(14)24)21-23(17)19(25)10-11-20(26)27/h2-9,17,22,24H,10-12H2,1H3,(H,26,27)
InChIKeyDVQAXTVHARECCI-UHFFFAOYSA-N
XLogP2.31
TPSA136.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
N-[2-[(3R)-2-benzoyl-5-(2-hydroxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 137052775
4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51474822
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51456948
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40921295
N-[2-[(3R)-5-(2-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124842816
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51701306
N-[2-[(3R)-2-acetyl-5-(2-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124738944
N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41062412
N-[2-[5-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053236
N-[2-[2-acetyl-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053191
N-[2-[5-(2-methylphenyl)-2-(thiophene-2-carbonyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053202

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 136544253) is 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CS(=O)(=O)Nc1ccccc1C1CC(c2ccccc2O)=NN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is DVQAXTVHARECCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-30(28,29)22-15-8-4-2-6-13(15)17-12-16(14-7-3-5-9-18(14)24)21-23(17)19(25)10-11-20(26)27/h2-9,17,22,24H,10-12H2,1H3,(H,26,27).
What are the key properties of 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 431.47 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 136544253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).