3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid

C20H20N4O2 — CID 4031752

About 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid

3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid (PubChem CID 4031752) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
• PubChem CID: 4031752
• Molecular Formula: C20H20N4O2
• Molecular Weight: 348.41 g/mol
• Exact Mass: 348.16
• IUPAC Name: 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
• SMILES: O=C(O)c1cccc(-n2nc(Cc3ccccn3)c3c2NCCCC3)c1
• InChI: InChI=1S/C20H20N4O2/c25-20(26)14-6-5-8-16(12-14)24-19-17(9-2-4-11-22-19)18(23-24)13-15-7-1-3-10-21-15/h1,3,5-8,10,12,22H,2,4,9,11,13H2,(H,25,26)
• InChIKey: AQFZFSJUMVDMIE-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 80.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.41
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?

The IUPAC name of 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid (CID 4031752) is 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid.

What is the SMILES notation for 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?

The canonical SMILES for 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid is O=C(O)c1cccc(-n2nc(Cc3ccccn3)c3c2NCCCC3)c1.

What is the InChIKey of 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?

The InChIKey is AQFZFSJUMVDMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(26)14-6-5-8-16(12-14)24-19-17(9-2-4-11-22-19)18(23-24)13-15-7-1-3-10-21-15/h1,3,5-8,10,12,22H,2,4,9,11,13H2,(H,25,26).

What are the key properties of 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid?

3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid has a molecular weight of 348.41 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid is sourced from PubChem (CID 4031752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).