2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid

C27H29ClN4O4 — CID 137444106

About 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid

2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 137444106) has the molecular formula C27H29ClN4O4 and a molecular weight of 509.01 g/mol. Its IUPAC name is 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid
• PubChem CID: 137444106
• Molecular Formula: C27H29ClN4O4
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid
• SMILES: CCCCCC1CN(CC(=O)NCc2ccccc2C(=O)O)C(=O)c2cc(-c3ccc(Cl)cc3)nn21
• InChI: InChI=1S/C27H29ClN4O4/c1-2-3-4-8-21-16-31(17-25(33)29-15-19-7-5-6-9-22(19)27(35)36)26(34)24-14-23(30-32(21)24)18-10-12-20(28)13-11-18/h5-7,9-14,21H,2-4,8,15-17H2,1H3,(H,29,33)(H,35,36)
• InChIKey: UCLZJXKIFVIQLO-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid?

The IUPAC name of 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid (CID 137444106) is 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid.

What is the SMILES notation for 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid?

The canonical SMILES for 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid is CCCCCC1CN(CC(=O)NCc2ccccc2C(=O)O)C(=O)c2cc(-c3ccc(Cl)cc3)nn21.

What is the InChIKey of 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid?

The InChIKey is UCLZJXKIFVIQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O4/c1-2-3-4-8-21-16-31(17-25(33)29-15-19-7-5-6-9-22(19)27(35)36)26(34)24-14-23(30-32(21)24)18-10-12-20(28)13-11-18/h5-7,9-14,21H,2-4,8,15-17H2,1H3,(H,29,33)(H,35,36).

What are the key properties of 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid?

2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 509.01 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[2-(4-chlorophenyl)-4-oxo-7-pentyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 137444106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).