[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone

C29H31N5O4 — CID 167400850

About [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone

[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone (PubChem CID 167400850) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone
• PubChem CID: 167400850
• Molecular Formula: C29H31N5O4
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.24
• IUPAC Name: [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone
• SMILES: COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C(C)C)C4)nn23)cc1OC
• InChI: InChI=1S/C29H31N5O4/c1-19(2)24-18-32(14-15-33(24)28(35)20-8-6-5-7-9-20)29(36)22-17-27-30-13-12-23(34(27)31-22)21-10-11-25(37-3)26(16-21)38-4/h5-13,16-17,19,24H,14-15,18H2,1-4H3/t24-/m1/s1
• InChIKey: BSJKNWTZMJARAO-XMMPIXPASA-N
• XLogP: 4.04
• TPSA: 89.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone?

The IUPAC name of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone (CID 167400850) is [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone.

What is the SMILES notation for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone?

The canonical SMILES for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone is COc1ccc(-c2ccnc3cc(C(=O)N4CCN(C(=O)c5ccccc5)[C@@H](C(C)C)C4)nn23)cc1OC.

What is the InChIKey of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone?

The InChIKey is BSJKNWTZMJARAO-XMMPIXPASA-N. The full InChI is InChI=1S/C29H31N5O4/c1-19(2)24-18-32(14-15-33(24)28(35)20-8-6-5-7-9-20)29(36)22-17-27-30-13-12-23(34(27)31-22)21-10-11-25(37-3)26(16-21)38-4/h5-13,16-17,19,24H,14-15,18H2,1-4H3/t24-/m1/s1.

What are the key properties of [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone?

[(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone has a molecular weight of 513.60 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2-propan-2-ylpiperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 167400850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).