ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

C30H37N5O5 — CID 167152463

About ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate

ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (PubChem CID 167152463) has the molecular formula C30H37N5O5 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
• PubChem CID: 167152463
• Molecular Formula: C30H37N5O5
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.28
• IUPAC Name: ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3)cc1)C(N1CCN(C(=O)OC(C)(C)C)CC1)CCN2
• InChI: InChI=1S/C30H37N5O5/c1-5-38-28(36)27-26-25(32-35(27)21-11-13-23(14-12-21)39-22-9-7-6-8-10-22)24(15-16-31-26)33-17-19-34(20-18-33)29(37)40-30(2,3)4/h6-14,24,31H,5,15-20H2,1-4H3
• InChIKey: BRGKJDMVRMXTDO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The IUPAC name of ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate (CID 167152463) is ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The canonical SMILES for ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is CCOC(=O)c1c2c(nn1-c1ccc(Oc3ccccc3)cc1)C(N1CCN(C(=O)OC(C)(C)C)CC1)CCN2.

What is the InChIKey of ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

The InChIKey is BRGKJDMVRMXTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O5/c1-5-38-28(36)27-26-25(32-35(27)21-11-13-23(14-12-21)39-22-9-7-6-8-10-22)24(15-16-31-26)33-17-19-34(20-18-33)29(37)40-30(2,3)4/h6-14,24,31H,5,15-20H2,1-4H3.

What are the key properties of ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate?

ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate has a molecular weight of 547.66 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 167152463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).