1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H37N5O3 — CID 126741909

About 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid

1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126741909) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126741909
• Molecular Formula: C28H37N5O3
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.29
• IUPAC Name: 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CC(C)Oc1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(CN4CCN(C)CC4)cc3)c12
• InChI: InChI=1S/C28H37N5O3/c1-19(2)36-27-25-23(21-11-9-20(10-12-21)18-32-15-13-31(3)14-16-32)17-24(28(34)35)29-26(25)33(30-27)22-7-5-4-6-8-22/h9-12,17,19,22H,4-8,13-16,18H2,1-3H3,(H,34,35)
• InChIKey: PLEDORROFMFNIZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 83.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126741909) is 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid.

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

The canonical SMILES for 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid is CC(C)Oc1nn(C2CCCCC2)c2nc(C(=O)O)cc(-c3ccc(CN4CCN(C)CC4)cc3)c12.

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

The InChIKey is PLEDORROFMFNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-19(2)36-27-25-23(21-11-9-20(10-12-21)18-32-15-13-31(3)14-16-32)17-24(28(34)35)29-26(25)33(30-27)22-7-5-4-6-8-22/h9-12,17,19,22H,4-8,13-16,18H2,1-3H3,(H,34,35).

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

1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 491.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-propan-2-yloxypyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126741909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).