2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid

C16H16N6O3 — CID 19487691

About 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid

2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487691) has the molecular formula C16H16N6O3 and a molecular weight of 340.34 g/mol. Its IUPAC name is 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 19487691
• Molecular Formula: C16H16N6O3
• Molecular Weight: 340.34 g/mol
• Exact Mass: 340.13
• IUPAC Name: 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid
• SMILES: CC(C(=O)O)n1nccc1C(=O)Nc1ncn(Cc2ccccc2)n1
• InChI: InChI=1S/C16H16N6O3/c1-11(15(24)25)22-13(7-8-18-22)14(23)19-16-17-10-21(20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,24,25)(H,19,20,23)
• InChIKey: CYQSQTMWUAGYHE-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 114.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.34
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487691) is 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid is CC(C(=O)O)n1nccc1C(=O)Nc1ncn(Cc2ccccc2)n1.

What is the InChIKey of 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid?

The InChIKey is CYQSQTMWUAGYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3/c1-11(15(24)25)22-13(7-8-18-22)14(23)19-16-17-10-21(20-16)9-12-5-3-2-4-6-12/h2-8,10-11H,9H2,1H3,(H,24,25)(H,19,20,23).

What are the key properties of 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid?

2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 340.34 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).