1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C29H39N5O3 — CID 126742627

About 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742627) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126742627
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CC(C)Oc1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c12
• InChI: InChI=1S/C29H39N5O3/c1-19(2)32-14-16-33(17-15-32)22-12-10-21(11-13-22)24-18-25(29(35)36)30-27-26(24)28(37-20(3)4)31-34(27)23-8-6-5-7-9-23/h10-13,18-20,23H,5-9,14-17H2,1-4H3,(H,35,36)
• InChIKey: YWEVDXULTDFTLM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742627) is 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)Oc1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(N4CCN(C(C)C)CC4)cc3)c12.

What is the InChIKey of 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is YWEVDXULTDFTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O3/c1-19(2)32-14-16-33(17-15-32)22-12-10-21(11-13-22)24-18-25(29(35)36)30-27-26(24)28(37-20(3)4)31-34(27)23-8-6-5-7-9-23/h10-13,18-20,23H,5-9,14-17H2,1-4H3,(H,35,36).

What are the key properties of 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 505.66 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-propan-2-yloxy-4-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).