N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C72H86ClN15O8 — CID 87791443

About N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 87791443) has the molecular formula C72H86ClN15O8 and a molecular weight of 1325.03 g/mol. Its IUPAC name is N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 87791443
• Molecular Formula: C72H86ClN15O8
• Molecular Weight: 1325.03 g/mol
• Exact Mass: 1323.65
• IUPAC Name: N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCC(=O)CC1)c1ccc(C)c(Cl)c1.CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCC(=O)CC1)c1cccc(O)c1.CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)NC(C)c3cccc(O)c3)cnc21
• InChI: InChI=1S/C25H30ClN5O2.C24H29N5O3.C23H27N5O3/c1-4-22(16-7-6-15(3)21(26)12-16)30-25(33)20-13-27-24-19(14-28-31(24)5-2)23(20)29-17-8-10-18(32)11-9-17;1-3-21(15-6-5-7-18(31)12-15)28-24(32)20-13-25-23-19(14-26-29(23)4-2)22(20)27-16-8-10-17(30)11-9-16;1-3-28-22-19(13-25-28)21(27-16-7-9-17(29)10-8-16)20(12-24-22)23(31)26-14(2)15-5-4-6-18(30)11-15/h6-7,12-14,17,22H,4-5,8-11H2,1-3H3,(H,27,29)(H,30,33);5-7,12-14,16,21,31H,3-4,8-11H2,1-2H3,(H,25,27)(H,28,32);4-6,11-14,16,30H,3,7-10H2,1-2H3,(H,24,27)(H,26,31)
• InChIKey: KQHAVEQMVOEYQD-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 307.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.03
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 87791443) is N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCC(=O)CC1)c1ccc(C)c(Cl)c1.CCC(NC(=O)c1cnc2c(cnn2CC)c1NC1CCC(=O)CC1)c1cccc(O)c1.CCn1ncc2c(NC3CCC(=O)CC3)c(C(=O)NC(C)c3cccc(O)c3)cnc21.

What is the InChIKey of N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is KQHAVEQMVOEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN5O2.C24H29N5O3.C23H27N5O3/c1-4-22(16-7-6-15(3)21(26)12-16)30-25(33)20-13-27-24-19(14-28-31(24)5-2)23(20)29-17-8-10-18(32)11-9-17;1-3-21(15-6-5-7-18(31)12-15)28-24(32)20-13-25-23-19(14-26-29(23)4-2)22(20)27-16-8-10-17(30)11-9-16;1-3-28-22-19(13-25-28)21(27-16-7-9-17(29)10-8-16)20(12-24-22)23(31)26-14(2)15-5-4-6-18(30)11-15/h6-7,12-14,17,22H,4-5,8-11H2,1-3H3,(H,27,29)(H,30,33);5-7,12-14,16,21,31H,3-4,8-11H2,1-2H3,(H,25,27)(H,28,32);4-6,11-14,16,30H,3,7-10H2,1-2H3,(H,24,27)(H,26,31).

What are the key properties of N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide?

N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 1325.03 g/mol, XLogP of 12.75, 20 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-methylphenyl)propyl]-1-ethyl-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)ethyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide;1-ethyl-N-[1-(3-hydroxyphenyl)propyl]-4-[(4-oxocyclohexyl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 87791443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).