2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

C16H17N7O4 — CID 126451242

About 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 126451242) has the molecular formula C16H17N7O4 and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 126451242
• Molecular Formula: C16H17N7O4
• Molecular Weight: 371.36 g/mol
• Exact Mass: 371.13
• IUPAC Name: 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3cnc4nc[nH]n4c3=O)C2)n1
• InChI: InChI=1S/C16H17N7O4/c24-13(25)8-22-5-3-12(20-22)10-2-1-4-21(7-10)14(26)11-6-17-16-18-9-19-23(16)15(11)27/h3,5-6,9-10H,1-2,4,7-8H2,(H,24,25)(H,17,18,19)/t10-/m1/s1
• InChIKey: YJGDXSCBTAECGD-SNVBAGLBSA-N
• XLogP: -0.28
• TPSA: 138.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.36
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 126451242) is 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1ccc([C@@H]2CCCN(C(=O)c3cnc4nc[nH]n4c3=O)C2)n1.

What is the InChIKey of 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?

The InChIKey is YJGDXSCBTAECGD-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H17N7O4/c24-13(25)8-22-5-3-12(20-22)10-2-1-4-21(7-10)14(26)11-6-17-16-18-9-19-23(16)15(11)27/h3,5-6,9-10H,1-2,4,7-8H2,(H,24,25)(H,17,18,19)/t10-/m1/s1.

What are the key properties of 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid?

2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 371.36 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R)-1-(7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 126451242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).