1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C24H25N3O6S — CID 164612793

IUPAC1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1
InChIInChI=1S/C24H25N3O6S/c1-2-4-16-7-11-20(12-8-16)34(32,33)26(15-22(28)29)18-5-3-6-19(13-18)27-23(17-9-10-17)21(14-25-27)24(30)31/h3,5-8,11-14,17H,2,4,9-10,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyPGUQNCOZLHPNFL-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.68
Rot. Bonds10

About 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 164612793) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID164612793
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1
InChIInChI=1S/C24H25N3O6S/c1-2-4-16-7-11-20(12-8-16)34(32,33)26(15-22(28)29)18-5-3-6-19(13-18)27-23(17-9-10-17)21(14-25-27)24(30)31/h3,5-8,11-14,17H,2,4,9-10,15H2,1H3,(H,28,29)(H,30,31)
InChIKeyPGUQNCOZLHPNFL-UHFFFAOYSA-N
XLogP3.68
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 164612793) is 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is CCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1.
What is the InChIKey of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is PGUQNCOZLHPNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-2-4-16-7-11-20(12-8-16)34(32,33)26(15-22(28)29)18-5-3-6-19(13-18)27-23(17-9-10-17)21(14-25-27)24(30)31/h3,5-8,11-14,17H,2,4,9-10,15H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(4-propylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of 3.68, 10 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-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 164612793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).