2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

C22H19F3N4O5S — CID 24895243

IUPAC2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H19F3N4O5S/c23-22(24,25)19-13-18(29(27-19)17-6-2-1-5-16(17)21(31)32)20(30)26-14-7-9-15(10-8-14)35(33,34)28-11-3-4-12-28/h1-2,5-10,13H,3-4,11-12H2,(H,26,30)(H,31,32)
InChIKeyCABDBAYRKOVKOQ-UHFFFAOYSA-N
MW508.48 g/mol
LogP3.63
Rot. Bonds6

About 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid

2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (PubChem CID 24895243) has the molecular formula C22H19F3N4O5S and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
PubChem CID24895243
Molecular FormulaC22H19F3N4O5S
Molecular Weight508.48 g/mol
Exact Mass508.10
IUPAC Name2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C22H19F3N4O5S/c23-22(24,25)19-13-18(29(27-19)17-6-2-1-5-16(17)21(31)32)20(30)26-14-7-9-15(10-8-14)35(33,34)28-11-3-4-12-28/h1-2,5-10,13H,3-4,11-12H2,(H,26,30)(H,31,32)
InChIKeyCABDBAYRKOVKOQ-UHFFFAOYSA-N
XLogP3.63
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid (CID 24895243) is 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
The InChIKey is CABDBAYRKOVKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5S/c23-22(24,25)19-13-18(29(27-19)17-6-2-1-5-16(17)21(31)32)20(30)26-14-7-9-15(10-8-14)35(33,34)28-11-3-4-12-28/h1-2,5-10,13H,3-4,11-12H2,(H,26,30)(H,31,32).
What are the key properties of 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid?
2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid has a molecular weight of 508.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 24895243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).