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

C24H25N3O6S — CID 164608994

IUPAC1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c(C)c1
InChIInChI=1S/C24H25N3O6S/c1-14-9-15(2)23(16(3)10-14)34(32,33)26(13-21(28)29)18-5-4-6-19(11-18)27-22(17-7-8-17)20(12-25-27)24(30)31/h4-6,9-12,17H,7-8,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyZFAWWQNTBJRYJU-UHFFFAOYSA-N
MW483.55 g/mol
LogP3.65
Rot. Bonds8

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

1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 164608994) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID164608994
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c(C)c1
InChIInChI=1S/C24H25N3O6S/c1-14-9-15(2)23(16(3)10-14)34(32,33)26(13-21(28)29)18-5-4-6-19(11-18)27-22(17-7-8-17)20(12-25-27)24(30)31/h4-6,9-12,17H,7-8,13H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyZFAWWQNTBJRYJU-UHFFFAOYSA-N
XLogP3.65
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 53.65
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-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 164608994) is 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is Cc1cc(C)c(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c(C)c1.
What is the InChIKey of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is ZFAWWQNTBJRYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-14-9-15(2)23(16(3)10-14)34(32,33)26(13-21(28)29)18-5-4-6-19(11-18)27-22(17-7-8-17)20(12-25-27)24(30)31/h4-6,9-12,17H,7-8,13H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 483.55 g/mol, XLogP of 3.65, 8 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-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 164608994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).