1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid

C23H24N6O5S — CID 137305851

About 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid

1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 137305851) has the molecular formula C23H24N6O5S and a molecular weight of 496.55 g/mol. Its IUPAC name is 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid
• PubChem CID: 137305851
• Molecular Formula: C23H24N6O5S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.15
• IUPAC Name: 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid
• SMILES: N#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CCC(C(=O)O)C3)cc2)c2c(=O)[nH]ccc21
• InChI: InChI=1S/C23H24N6O5S/c24-10-7-18(14-1-2-14)29-19-8-11-25-22(30)20(19)21(27-29)26-16-3-5-17(6-4-16)35(33,34)28-12-9-15(13-28)23(31)32/h3-6,8,11,14-15,18H,1-2,7,9,12-13H2,(H,25,30)(H,26,27)(H,31,32)
• InChIKey: UZPYBFRWJGHXOE-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 161.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid?

The IUPAC name of 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid (CID 137305851) is 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid.

What is the SMILES notation for 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid?

The canonical SMILES for 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid is N#CCC(C1CC1)n1nc(Nc2ccc(S(=O)(=O)N3CCC(C(=O)O)C3)cc2)c2c(=O)[nH]ccc21.

What is the InChIKey of 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid?

The InChIKey is UZPYBFRWJGHXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O5S/c24-10-7-18(14-1-2-14)29-19-8-11-25-22(30)20(19)21(27-29)26-16-3-5-17(6-4-16)35(33,34)28-12-9-15(13-28)23(31)32/h3-6,8,11,14-15,18H,1-2,7,9,12-13H2,(H,25,30)(H,26,27)(H,31,32).

What are the key properties of 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid?

1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 496.55 g/mol, XLogP of 2.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-(2-cyano-1-cyclopropylethyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]phenyl]sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 137305851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).