1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

C27H23N3O6S — CID 155884473

IUPAC1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)CN(c1cccc(-n2ncc(C(=O)O)c2[C@H]2C[C@@H]2c2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1
InChIKeyIWAWWUSRLVMCRW-PKTZIBPZSA-N
MW517.56 g/mol
LogP4.12
Rot. Bonds9

About 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 155884473) has the molecular formula C27H23N3O6S and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID155884473
Molecular FormulaC27H23N3O6S
Molecular Weight517.56 g/mol
Exact Mass517.13
IUPAC Name1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESO=C(O)CN(c1cccc(-n2ncc(C(=O)O)c2[C@H]2C[C@@H]2c2ccccc2)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1
InChIKeyIWAWWUSRLVMCRW-PKTZIBPZSA-N
XLogP4.12
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[2-hydroxy-2-oxoethyl-(3-methoxyphenyl)sulfonyl-amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 155884480
1-[3-[(4-Butylphenyl)sulfonyl-(2-hydroxy-2-oxoethyl)amino]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid
CID 155884475
5-Cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl-(2,3,5,6-tetramethylphenyl)sulfonyl-amino]phenyl]pyrazole-4-carboxylic acid
CID 155884479
3-Cyclopropyl-5-[[2'-(phenylcarbonylaminosulfonyl)-1,1'-biphenyl-4-yl]methyl]-1-propyl-1H-pyrazole-4-carboxylic acid
CID 10530556
2-((3-(1-Benzyl-1H-pyrazol-4-yl)phenyl)sulfonamido)benzoic acid
CID 44607341
5-Cyclopropyl-1-[3-(phenylsulfonylamino)phenyl]pyrazole-4-carboxylic acid
CID 155884472
5-Cyclopropyl-1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 155884478
5-Cyclopropyl-1-[3-[(4-propylphenyl)sulfonylamino]phenyl]pyrazole-4-carboxylic acid
CID 155884481
2-[3-(1-Benzyl-1H-pyrazol-3-yl)-benzenesulfonylamino]-4-fluoro-benzoic acid
CID 44604808
1-[3-[Carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164608994
1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164609848
1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164610860

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 155884473) is 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is O=C(O)CN(c1cccc(-n2ncc(C(=O)O)c2[C@H]2C[C@@H]2c2ccccc2)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is IWAWWUSRLVMCRW-PKTZIBPZSA-N. The full InChI is InChI=1S/C27H23N3O6S/c31-25(32)17-29(37(35,36)21-12-5-2-6-13-21)19-10-7-11-20(14-19)30-26(24(16-28-30)27(33)34)23-15-22(23)18-8-3-1-4-9-18/h1-14,16,22-23H,15,17H2,(H,31,32)(H,33,34)/t22-,23+/m1/s1.
What are the key properties of 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 517.56 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzenesulfonyl(carboxymethyl)amino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 155884473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).