4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid

C15H15F2N3O4S — CID 166310952

IUPAC4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)N2CCCC2c2cccc(F)c2F)c1C(=O)O
InChIInChI=1S/C15H15F2N3O4S/c1-19-14(15(21)22)12(8-18-19)25(23,24)20-7-3-6-11(20)9-4-2-5-10(16)13(9)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,21,22)
InChIKeyWGIJAFZXPGSRDQ-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.92
Rot. Bonds4

About 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid

4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid (PubChem CID 166310952) has the molecular formula C15H15F2N3O4S and a molecular weight of 371.37 g/mol. Its IUPAC name is 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid
PubChem CID166310952
Molecular FormulaC15H15F2N3O4S
Molecular Weight371.37 g/mol
Exact Mass371.08
IUPAC Name4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(S(=O)(=O)N2CCCC2c2cccc(F)c2F)c1C(=O)O
InChIInChI=1S/C15H15F2N3O4S/c1-19-14(15(21)22)12(8-18-19)25(23,24)20-7-3-6-11(20)9-4-2-5-10(16)13(9)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,21,22)
InChIKeyWGIJAFZXPGSRDQ-UHFFFAOYSA-N
XLogP1.92
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid (CID 166310952) is 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid is Cn1ncc(S(=O)(=O)N2CCCC2c2cccc(F)c2F)c1C(=O)O.
What is the InChIKey of 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid?
The InChIKey is WGIJAFZXPGSRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O4S/c1-19-14(15(21)22)12(8-18-19)25(23,24)20-7-3-6-11(20)9-4-2-5-10(16)13(9)17/h2,4-5,8,11H,3,6-7H2,1H3,(H,21,22).
What are the key properties of 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid?
4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-difluorophenyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 166310952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).