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

C30H29N3O6S — CID 164618044

IUPAC1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1
InChIInChI=1S/C30H29N3O6S/c1-18-12-19(2)29(20(3)13-18)40(38,39)32(17-27(34)35)22-10-7-11-23(14-22)33-28(26(16-31-33)30(36)37)25-15-24(25)21-8-5-4-6-9-21/h4-14,16,24-25H,15,17H2,1-3H3,(H,34,35)(H,36,37)/t24-,25+/m1/s1
InChIKeyZLGGCMKZTJOJRY-RPBOFIJWSA-N
MW559.64 g/mol
LogP5.05
Rot. Bonds9

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

1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (PubChem CID 164618044) has the molecular formula C30H29N3O6S and a molecular weight of 559.64 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
PubChem CID164618044
Molecular FormulaC30H29N3O6S
Molecular Weight559.64 g/mol
Exact Mass559.18
IUPAC Name1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1
InChIInChI=1S/C30H29N3O6S/c1-18-12-19(2)29(20(3)13-18)40(38,39)32(17-27(34)35)22-10-7-11-23(14-22)33-28(26(16-31-33)30(36)37)25-15-24(25)21-8-5-4-6-9-21/h4-14,16,24-25H,15,17H2,1-3H3,(H,34,35)(H,36,37)/t24-,25+/m1/s1
InChIKeyZLGGCMKZTJOJRY-RPBOFIJWSA-N
XLogP5.05
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.64
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid (CID 164618044) is 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3[C@H]3C[C@@H]3c3ccccc3)c2)c(C)c1.
What is the InChIKey of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
The InChIKey is ZLGGCMKZTJOJRY-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H29N3O6S/c1-18-12-19(2)29(20(3)13-18)40(38,39)32(17-27(34)35)22-10-7-11-23(14-22)33-28(26(16-31-33)30(36)37)25-15-24(25)21-8-5-4-6-9-21/h4-14,16,24-25H,15,17H2,1-3H3,(H,34,35)(H,36,37)/t24-,25+/m1/s1.
What are the key properties of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid has a molecular weight of 559.64 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-[(1S,2S)-2-phenylcyclopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 164618044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).