3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

C32H28N6O3 — CID 46079696

About 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46079696) has the molecular formula C32H28N6O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

• Compound Name: 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• PubChem CID: 46079696
• Molecular Formula: C32H28N6O3
• Molecular Weight: 544.62 g/mol
• Exact Mass: 544.22
• IUPAC Name: 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
• SMILES: COc1ccccc1-c1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc2cc(-c3ccccc3)nn12
• InChI: InChI=1S/C32H28N6O3/c1-41-29-14-8-5-11-23(29)28-19-26(33-30-20-25(35-38(28)30)21-9-3-2-4-10-21)31(39)36-17-15-22(16-18-36)37-27-13-7-6-12-24(27)34-32(37)40/h2-14,19-20,22H,15-18H2,1H3,(H,34,40)
• InChIKey: QXXMQWMOWNQOTG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 97.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The IUPAC name of 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 46079696) is 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one.

What is the SMILES notation for 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The canonical SMILES for 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is COc1ccccc1-c1cc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)nc2cc(-c3ccccc3)nn12.

What is the InChIKey of 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

The InChIKey is QXXMQWMOWNQOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O3/c1-41-29-14-8-5-11-23(29)28-19-26(33-30-20-25(35-38(28)30)21-9-3-2-4-10-21)31(39)36-17-15-22(16-18-36)37-27-13-7-6-12-24(27)34-32(37)40/h2-14,19-20,22H,15-18H2,1H3,(H,34,40).

What are the key properties of 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one?

3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 544.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[7-(2-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46079696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).