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

C23H25N3O4S — CID 164618796

IUPAC1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-3-5-16-8-12-20(13-9-16)31(29,30)25-18-6-4-7-19(14-18)26-22(17-10-11-17)21(15-24-26)23(27)28/h4,6-9,12-15,17,25H,2-3,5,10-11H2,1H3,(H,27,28)
InChIKeyHMIIGGQZXULASA-UHFFFAOYSA-N
MW439.54 g/mol
LogP4.59
Rot. Bonds9

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

1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (PubChem CID 164618796) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
PubChem CID164618796
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid
SMILESCCCCc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1
InChIInChI=1S/C23H25N3O4S/c1-2-3-5-16-8-12-20(13-9-16)31(29,30)25-18-6-4-7-19(14-18)26-22(17-10-11-17)21(15-24-26)23(27)28/h4,6-9,12-15,17,25H,2-3,5,10-11H2,1H3,(H,27,28)
InChIKeyHMIIGGQZXULASA-UHFFFAOYSA-N
XLogP4.59
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid (CID 164618796) is 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is CCCCc1ccc(S(=O)(=O)Nc2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)cc1.
What is the InChIKey of 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
The InChIKey is HMIIGGQZXULASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-3-5-16-8-12-20(13-9-16)31(29,30)25-18-6-4-7-19(14-18)26-22(17-10-11-17)21(15-24-26)23(27)28/h4,6-9,12-15,17,25H,2-3,5,10-11H2,1H3,(H,27,28).
What are the key properties of 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid?
1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid has a molecular weight of 439.54 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-butylphenyl)sulfonylamino]phenyl]-5-cyclopropylpyrazole-4-carboxylic acid is sourced from PubChem (CID 164618796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).