1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

C31H31N3O6S — CID 164610860

IUPAC1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1C
InChIInChI=1S/C31H31N3O6S/c1-18-13-19(2)21(4)30(20(18)3)41(39,40)33(17-28(35)36)23-11-8-12-24(14-23)34-29(27(16-32-34)31(37)38)26-15-25(26)22-9-6-5-7-10-22/h5-14,16,25-26H,15,17H2,1-4H3,(H,35,36)(H,37,38)/t25-,26+/m1/s1
InChIKeyOXWQATJGECQTKP-FTJBHMTQSA-N
MW573.67 g/mol
LogP5.36
Rot. Bonds9

About 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid

1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 164610860) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID164610860
Molecular FormulaC31H31N3O6S
Molecular Weight573.67 g/mol
Exact Mass573.19
IUPAC Name1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1C
InChIInChI=1S/C31H31N3O6S/c1-18-13-19(2)21(4)30(20(18)3)41(39,40)33(17-28(35)36)23-11-8-12-24(14-23)34-29(27(16-32-34)31(37)38)26-15-25(26)22-9-6-5-7-10-22/h5-14,16,25-26H,15,17H2,1-4H3,(H,35,36)(H,37,38)/t25-,26+/m1/s1
InChIKeyOXWQATJGECQTKP-FTJBHMTQSA-N
XLogP5.36
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 55.36
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-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]-5-[(1~{S},2~{S})-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 155884473
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
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
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-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164612793
1-[3-[(2-amino-2-oxoethyl)-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164613665
1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164618044

Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 164610860) is 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is Cc1cc(C)c(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c1C.
What is the InChIKey of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is OXWQATJGECQTKP-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-18-13-19(2)21(4)30(20(18)3)41(39,40)33(17-28(35)36)23-11-8-12-24(14-23)34-29(27(16-32-34)31(37)38)26-15-25(26)22-9-6-5-7-10-22/h5-14,16,25-26H,15,17H2,1-4H3,(H,35,36)(H,37,38)/t25-,26+/m1/s1.
What are the key properties of 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 573.67 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164610860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).