3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid

C25H18ClN5O4 — CID 164515377

About 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid

3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid (PubChem CID 164515377) has the molecular formula C25H18ClN5O4 and a molecular weight of 487.90 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
• PubChem CID: 164515377
• Molecular Formula: C25H18ClN5O4
• Molecular Weight: 487.90 g/mol
• Exact Mass: 487.10
• IUPAC Name: 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid
• SMILES: O=C(O)c1cccc(-c2cc(Cl)ccc2OCCn2cnc3cnc(-n4cccn4)cc3c2=O)c1
• InChI: InChI=1S/C25H18ClN5O4/c26-18-5-6-22(19(12-18)16-3-1-4-17(11-16)25(33)34)35-10-9-30-15-28-21-14-27-23(13-20(21)24(30)32)31-8-2-7-29-31/h1-8,11-15H,9-10H2,(H,33,34)
• InChIKey: BQSBNTLOHGGMAA-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 112.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.90
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

The IUPAC name of 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid (CID 164515377) is 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid.

What is the SMILES notation for 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

The canonical SMILES for 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid is O=C(O)c1cccc(-c2cc(Cl)ccc2OCCn2cnc3cnc(-n4cccn4)cc3c2=O)c1.

What is the InChIKey of 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

The InChIKey is BQSBNTLOHGGMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O4/c26-18-5-6-22(19(12-18)16-3-1-4-17(11-16)25(33)34)35-10-9-30-15-28-21-14-27-23(13-20(21)24(30)32)31-8-2-7-29-31/h1-8,11-15H,9-10H2,(H,33,34).

What are the key properties of 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid?

3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid has a molecular weight of 487.90 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-chloro-2-[2-(4-oxo-6-pyrazol-1-ylpyrido[3,4-d]pyrimidin-3-yl)ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 164515377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).