6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

C32H28N8O2 — CID 25189615

About 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid

6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (PubChem CID 25189615) has the molecular formula C32H28N8O2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• PubChem CID: 25189615
• Molecular Formula: C32H28N8O2
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.23
• IUPAC Name: 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
• SMILES: O=C(O)c1cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1
• InChI: InChI=1S/C32H28N8O2/c41-32(42)27-18-28-34-29(25(20-40(28)38-27)22-6-2-1-3-7-22)23-11-9-21(10-12-23)19-39-16-13-24(14-17-39)30-35-31(37-36-30)26-8-4-5-15-33-26/h1-12,15,18,20,24H,13-14,16-17,19H2,(H,41,42)(H,35,36,37)
• InChIKey: MRIBCLJGZPFAEU-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The IUPAC name of 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid (CID 25189615) is 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid.

What is the SMILES notation for 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The canonical SMILES for 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is O=C(O)c1cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cn2n1.

What is the InChIKey of 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

The InChIKey is MRIBCLJGZPFAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O2/c41-32(42)27-18-28-34-29(25(20-40(28)38-27)22-6-2-1-3-7-22)23-11-9-21(10-12-23)19-39-16-13-24(14-17-39)30-35-31(37-36-30)26-8-4-5-15-33-26/h1-12,15,18,20,24H,13-14,16-17,19H2,(H,41,42)(H,35,36,37).

What are the key properties of 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid?

6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid has a molecular weight of 556.63 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-5-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 25189615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).