1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

C25H27N3O6S — CID 155884475

IUPAC1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1
InChIInChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyBRCQFIYBTBPQSU-UHFFFAOYSA-N
MW497.57 g/mol
LogP4.07
Rot. Bonds11

About 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid

1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 155884475) has the molecular formula C25H27N3O6S and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID155884475
Molecular FormulaC25H27N3O6S
Molecular Weight497.57 g/mol
Exact Mass497.16
IUPAC Name1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1
InChIInChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32)
InChIKeyBRCQFIYBTBPQSU-UHFFFAOYSA-N
XLogP4.07
TPSA129.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 155884475) is 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is CCCCc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1.
What is the InChIKey of 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is BRCQFIYBTBPQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S/c1-2-3-5-17-8-12-21(13-9-17)35(33,34)27(16-23(29)30)19-6-4-7-20(14-19)28-24(18-10-11-18)22(15-26-28)25(31)32/h4,6-9,12-15,18H,2-3,5,10-11,16H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 497.57 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-butylphenyl)sulfonyl-(carboxymethyl)amino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 155884475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).