ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate

C30H39BrN4O3 — CID 153388742

About ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate

ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate (PubChem CID 153388742) has the molecular formula C30H39BrN4O3 and a molecular weight of 583.57 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
• PubChem CID: 153388742
• Molecular Formula: C30H39BrN4O3
• Molecular Weight: 583.57 g/mol
• Exact Mass: 582.22
• IUPAC Name: ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate
• SMILES: CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1cc(C(C)(C)C)ccc1Br
• InChI: InChI=1S/C30H39BrN4O3/c1-6-37-28(36)17-21(25-18-22(30(2,3)4)10-12-26(25)31)16-24-19-27(35(5)34-24)38-15-13-23-11-9-20-8-7-14-32-29(20)33-23/h9-12,18-19,21H,6-8,13-17H2,1-5H3,(H,32,33)
• InChIKey: CIFMZJAHWAJVAE-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The IUPAC name of ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate (CID 153388742) is ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

What is the SMILES notation for ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate?

The canonical SMILES for ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate is CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(C)n1)c1cc(C(C)(C)C)ccc1Br.

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

The InChIKey is CIFMZJAHWAJVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39BrN4O3/c1-6-37-28(36)17-21(25-18-22(30(2,3)4)10-12-26(25)31)16-24-19-27(35(5)34-24)38-15-13-23-11-9-20-8-7-14-32-29(20)33-23/h9-12,18-19,21H,6-8,13-17H2,1-5H3,(H,32,33).

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

ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate has a molecular weight of 583.57 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-bromo-5-tert-butylphenyl)-4-[1-methyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoate is sourced from PubChem (CID 153388742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).