3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C31H42N4O4 — CID 153388798

About 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 153388798) has the molecular formula C31H42N4O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 153388798
• Molecular Formula: C31H42N4O4
• Molecular Weight: 534.70 g/mol
• Exact Mass: 534.32
• IUPAC Name: 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: COc1c(C(C)C)cc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cc1C(C)C
• InChI: InChI=1S/C31H42N4O4/c1-19(2)26-15-23(16-27(20(3)4)30(26)38-6)22(17-29(36)37)14-25-18-28(35(5)34-25)39-13-11-24-10-9-21-8-7-12-32-31(21)33-24/h9-10,15-16,18-20,22H,7-8,11-14,17H2,1-6H3,(H,32,33)(H,36,37)
• InChIKey: AVXALNZOVSLXOD-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.70
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The IUPAC name of 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 153388798) is 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

What is the SMILES notation for 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The canonical SMILES for 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is COc1c(C(C)C)cc(C(CC(=O)O)Cc2cc(OCCc3ccc4c(n3)NCCC4)n(C)n2)cc1C(C)C.

What is the InChIKey of 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The InChIKey is AVXALNZOVSLXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O4/c1-19(2)26-15-23(16-27(20(3)4)30(26)38-6)22(17-29(36)37)14-25-18-28(35(5)34-25)39-13-11-24-10-9-21-8-7-12-32-31(21)33-24/h9-10,15-16,18-20,22H,7-8,11-14,17H2,1-6H3,(H,32,33)(H,36,37).

What are the key properties of 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 534.70 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methoxy-3,5-di(propan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 153388798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).