propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C25H31N7O5S — CID 136639304

About propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 136639304) has the molecular formula C25H31N7O5S and a molecular weight of 541.63 g/mol. Its IUPAC name is propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 136639304
• Molecular Formula: C25H31N7O5S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.21
• IUPAC Name: propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]ccc32)CC1
• InChI: InChI=1S/C25H31N7O5S/c1-17(2)37-24(34)31-15-11-25(10-13-26,12-16-31)32-20-9-14-27-23(33)21(20)22(29-32)28-18-5-7-19(8-6-18)38(35,36)30(3)4/h5-9,14,17H,10-12,15-16H2,1-4H3,(H,27,33)(H,28,29)
• InChIKey: PBIKGHGVORQLAM-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 136639304) is propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]ccc32)CC1.

What is the InChIKey of propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is PBIKGHGVORQLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5S/c1-17(2)37-24(34)31-15-11-25(10-13-26,12-16-31)32-20-9-14-27-23(33)21(20)22(29-32)28-18-5-7-19(8-6-18)38(35,36)30(3)4/h5-9,14,17H,10-12,15-16H2,1-4H3,(H,27,33)(H,28,29).

What are the key properties of propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 541.63 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136639304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).