3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C29H37BrN4O4 — CID 147380023

About 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 147380023) has the molecular formula C29H37BrN4O4 and a molecular weight of 585.54 g/mol. Its IUPAC name is 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-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-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• PubChem CID: 147380023
• Molecular Formula: C29H37BrN4O4
• Molecular Weight: 585.54 g/mol
• Exact Mass: 584.20
• IUPAC Name: 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
• SMILES: COc1c(Br)cc(C(C)(C)C)cc1C(CC(=O)O)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1
• InChI: InChI=1S/C29H37BrN4O4/c1-29(2,3)20-15-23(27(37-5)24(30)16-20)19(14-26(35)36)13-22-17-25(34(4)33-22)38-12-10-21-9-8-18-7-6-11-31-28(18)32-21/h8-9,15-17,19H,6-7,10-14H2,1-5H3,(H,31,32)(H,35,36)
• InChIKey: DKUIIDKJDVSSLU-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.54
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-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-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 147380023) is 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-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-(3-bromo-5-tert-butyl-2-methoxyphenyl)-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-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is COc1c(Br)cc(C(C)(C)C)cc1C(CC(=O)O)Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1.

What is the InChIKey of 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

The InChIKey is DKUIIDKJDVSSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN4O4/c1-29(2,3)20-15-23(27(37-5)24(30)16-20)19(14-26(35)36)13-22-17-25(34(4)33-22)38-12-10-21-9-8-18-7-6-11-31-28(18)32-21/h8-9,15-17,19H,6-7,10-14H2,1-5H3,(H,31,32)(H,35,36).

What are the key properties of 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?

3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-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 585.54 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-tert-butyl-2-methoxyphenyl)-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 147380023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).