3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid

C28H34N4O2 — CID 134286943

About 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid

3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 134286943) has the molecular formula C28H34N4O2 and a molecular weight of 458.61 g/mol. Its IUPAC name is 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• PubChem CID: 134286943
• Molecular Formula: C28H34N4O2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.27
• IUPAC Name: 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid
• SMILES: O=C(O)CC(CN1CCC(CCc2ccc3c(c2)NCCC3)C1)c1cccc(-n2cccn2)c1
• InChI: InChI=1S/C28H34N4O2/c33-28(34)18-25(24-4-1-6-26(17-24)32-14-3-13-30-32)20-31-15-11-22(19-31)8-7-21-9-10-23-5-2-12-29-27(23)16-21/h1,3-4,6,9-10,13-14,16-17,22,25,29H,2,5,7-8,11-12,15,18-20H2,(H,33,34)
• InChIKey: GDEQEUWOKXATII-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 70.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The IUPAC name of 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid (CID 134286943) is 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid.

What is the SMILES notation for 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The canonical SMILES for 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CC(CN1CCC(CCc2ccc3c(c2)NCCC3)C1)c1cccc(-n2cccn2)c1.

What is the InChIKey of 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

The InChIKey is GDEQEUWOKXATII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2/c33-28(34)18-25(24-4-1-6-26(17-24)32-14-3-13-30-32)20-31-15-11-22(19-31)8-7-21-9-10-23-5-2-12-29-27(23)16-21/h1,3-4,6,9-10,13-14,16-17,22,25,29H,2,5,7-8,11-12,15,18-20H2,(H,33,34).

What are the key properties of 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid?

3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 458.61 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-pyrazol-1-ylphenyl)-4-[3-[2-(1,2,3,4-tetrahydroquinolin-7-yl)ethyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 134286943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).