ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate

C25H31N5O2 — CID 158485440

About ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate

ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate (PubChem CID 158485440) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate
• PubChem CID: 158485440
• Molecular Formula: C25H31N5O2
• Molecular Weight: 433.56 g/mol
• Exact Mass: 433.25
• IUPAC Name: ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate
• SMILES: CCOC(=O)CC(c1cnc(C)nc1)n1ccc(CCCc2ccc3c(n2)CCCC3)n1
• InChI: InChI=1S/C25H31N5O2/c1-3-32-25(31)15-24(20-16-26-18(2)27-17-20)30-14-13-22(29-30)9-6-8-21-12-11-19-7-4-5-10-23(19)28-21/h11-14,16-17,24H,3-10,15H2,1-2H3
• InChIKey: YERKGKSCCHVGRY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate?

The IUPAC name of ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate (CID 158485440) is ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate.

What is the SMILES notation for ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate?

The canonical SMILES for ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate is CCOC(=O)CC(c1cnc(C)nc1)n1ccc(CCCc2ccc3c(n2)CCCC3)n1.

What is the InChIKey of ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate?

The InChIKey is YERKGKSCCHVGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-3-32-25(31)15-24(20-16-26-18(2)27-17-20)30-14-13-22(29-30)9-6-8-21-12-11-19-7-4-5-10-23(19)28-21/h11-14,16-17,24H,3-10,15H2,1-2H3.

What are the key properties of ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate?

ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate has a molecular weight of 433.56 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoate is sourced from PubChem (CID 158485440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).