4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C26H25N3O5S — CID 51701306

IUPAC4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccccc1[C@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)O
InChIInChI=1S/C26H25N3O5S/c1-18-9-5-6-12-20(18)24-17-23(27-29(24)25(30)15-16-26(31)32)21-13-7-8-14-22(21)28-35(33,34)19-10-3-2-4-11-19/h2-14,24,28H,15-17H2,1H3,(H,31,32)/t24-/m1/s1
InChIKeyPCQNTJVWMATFBB-XMMPIXPASA-N
MW491.57 g/mol
LogP4.34
Rot. Bonds8

About 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 51701306) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID51701306
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccccc1[C@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)O
InChIInChI=1S/C26H25N3O5S/c1-18-9-5-6-12-20(18)24-17-23(27-29(24)25(30)15-16-26(31)32)21-13-7-8-14-22(21)28-35(33,34)19-10-3-2-4-11-19/h2-14,24,28H,15-17H2,1H3,(H,31,32)/t24-/m1/s1
InChIKeyPCQNTJVWMATFBB-XMMPIXPASA-N
XLogP4.34
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
4-[5-(2-hydroxyphenyl)-3-[2-(methanesulfonamido)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136544253
4-[(3R)-5-[2-(methanesulfonamido)phenyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 51456948
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-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 40921295
N-[2-[(3S)-2-acetyl-3-(3-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 97072188
N-[2-[3-(2-chloro-6-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 56726270
5-[(3S)-5-[3-(methanesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 51467176
N-[2-[(3R)-2-acetyl-5-(2-methylphenyl)-3,4-dihydropyrazol-3-yl]phenyl]methanesulfonamide
CID 124738944
N-[2-[2-acetyl-3-(3-fluorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 75510791
N-[2-[(3S)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 99796331
4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695098

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 51701306) is 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccccc1[C@H]1CC(c2ccccc2NS(=O)(=O)c2ccccc2)=NN1C(=O)CCC(=O)O.
What is the InChIKey of 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is PCQNTJVWMATFBB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25N3O5S/c1-18-9-5-6-12-20(18)24-17-23(27-29(24)25(30)15-16-26(31)32)21-13-7-8-14-22(21)28-35(33,34)19-10-3-2-4-11-19/h2-14,24,28H,15-17H2,1H3,(H,31,32)/t24-/m1/s1.
What are the key properties of 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 491.57 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-[2-(benzenesulfonamido)phenyl]-3-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 51701306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).