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

C30H29N3O6S — CID 164609848

IUPAC1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C30H29N3O6S/c1-2-7-20-12-14-24(15-13-20)40(38,39)32(19-28(34)35)22-10-6-11-23(16-22)33-29(27(18-31-33)30(36)37)26-17-25(26)21-8-4-3-5-9-21/h3-6,8-16,18,25-26H,2,7,17,19H2,1H3,(H,34,35)(H,36,37)/t25-,26+/m1/s1
InChIKeyZHCPWSXUYVGNBT-FTJBHMTQSA-N
MW559.64 g/mol
LogP5.07
Rot. Bonds11

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

1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 164609848) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID164609848
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIInChI=1S/C30H29N3O6S/c1-2-7-20-12-14-24(15-13-20)40(38,39)32(19-28(34)35)22-10-6-11-23(16-22)33-29(27(18-31-33)30(36)37)26-17-25(26)21-8-4-3-5-9-21/h3-6,8-16,18,25-26H,2,7,17,19H2,1H3,(H,34,35)(H,36,37)/t25-,26+/m1/s1
InChIKeyZHCPWSXUYVGNBT-FTJBHMTQSA-N
XLogP5.07
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid with MolForge

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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
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
1-[3-[Carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164608994
1-[3-[carboxymethyl-(2,3,5,6-tetramethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
CID 164610860
1-[3-[Carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
CID 164612793

Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 164609848) is 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is CCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)cc1.
What is the InChIKey of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is ZHCPWSXUYVGNBT-FTJBHMTQSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-2-7-20-12-14-24(15-13-20)40(38,39)32(19-28(34)35)22-10-6-11-23(16-22)33-29(27(18-31-33)30(36)37)26-17-25(26)21-8-4-3-5-9-21/h3-6,8-16,18,25-26H,2,7,17,19H2,1H3,(H,34,35)(H,36,37)/t25-,26+/m1/s1.
What are the key properties of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 559.64 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164609848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).