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

C21H23N3O7S — CID 51474822

IUPAC4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)O)c1O
InChIInChI=1S/C21H23N3O7S/c1-31-18-9-5-7-14(21(18)28)17-12-16(22-24(17)19(25)10-11-20(26)27)13-6-3-4-8-15(13)23-32(2,29)30/h3-9,17,23,28H,10-12H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyODXUGEKGBXCRCV-QGZVFWFLSA-N
MW461.50 g/mol
LogP2.31
Rot. Bonds8

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

4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 51474822) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID51474822
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCOc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)O)c1O
InChIInChI=1S/C21H23N3O7S/c1-31-18-9-5-7-14(21(18)28)17-12-16(22-24(17)19(25)10-11-20(26)27)13-6-3-4-8-15(13)23-32(2,29)30/h3-9,17,23,28H,10-12H2,1-2H3,(H,26,27)/t17-/m1/s1
InChIKeyODXUGEKGBXCRCV-QGZVFWFLSA-N
XLogP2.31
TPSA145.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic 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

4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136544253
4-[(3R)-3-(2-fluorophenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40900768
N-[2-[5-(2-methoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 119053236
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
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51701306
N-[2-[(3S)-2-benzoyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41062412
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
N-[2-[(3S)-2-(2-methoxyacetyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 100663364
N-[2-[(3R)-5-(2-chlorophenyl)-2-propanoyl-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124842816
4-[(3S)-5-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136845418
4-[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 132587451

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 51474822) is 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is COc1cccc([C@H]2CC(c3ccccc3NS(C)(=O)=O)=NN2C(=O)CCC(=O)O)c1O.
What is the InChIKey of 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is ODXUGEKGBXCRCV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-31-18-9-5-7-14(21(18)28)17-12-16(22-24(17)19(25)10-11-20(26)27)13-6-3-4-8-15(13)23-32(2,29)30/h3-9,17,23,28H,10-12H2,1-2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 461.50 g/mol, XLogP of 2.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-hydroxy-3-methoxyphenyl)-5-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 51474822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).