3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid

C₂₆H₂₈Cl₂N₄O₄ — CID 159457964

About 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid

3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid (PubChem CID 159457964) has the molecular formula C₂₆H₂₈Cl₂N₄O₄ and a molecular weight of 531.44 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
• PubChem CID: 159457964
• Molecular Formula: C₂₆H₂₈Cl₂N₄O₄
• Molecular Weight: 531.44 g/mol
• Exact Mass: 530.15
• IUPAC Name: 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid
• SMILES: O=C(O)CC(NC(=O)c1cnn(CCCc2ccc3c(n2)CCCC3)c1CO)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C26H28Cl2N4O4/c27-18-10-17(11-19(28)12-18)23(13-25(34)35)31-26(36)21-14-29-32(24(21)15-33)9-3-5-20-8-7-16-4-1-2-6-22(16)30-20/h7-8,10-12,14,23,33H,1-6,9,13,15H2,(H,31,36)(H,34,35)
• InChIKey: LUFLQYGADRCMBH-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 117.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.44
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?

The IUPAC name of 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid (CID 159457964) is 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid is O=C(O)CC(NC(=O)c1cnn(CCCc2ccc3c(n2)CCCC3)c1CO)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?

The InChIKey is LUFLQYGADRCMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4/c27-18-10-17(11-19(28)12-18)23(13-25(34)35)31-26(36)21-14-29-32(24(21)15-33)9-3-5-20-8-7-16-4-1-2-6-22(16)30-20/h7-8,10-12,14,23,33H,1-6,9,13,15H2,(H,31,36)(H,34,35).

What are the key properties of 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid?

3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid has a molecular weight of 531.44 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenyl)-3-[[5-(hydroxymethyl)-1-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 159457964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159457964 — identifiers, structure, computed properties (public domain)

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