[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone

C37H31Cl2N7O4 — CID 127033089

About [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone

[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone (PubChem CID 127033089) has the molecular formula C37H31Cl2N7O4 and a molecular weight of 708.61 g/mol. Its IUPAC name is [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone
• PubChem CID: 127033089
• Molecular Formula: C37H31Cl2N7O4
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.18
• IUPAC Name: [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone
• SMILES: COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1OC
• InChI: InChI=1S/C37H31Cl2N7O4/c1-49-32-13-11-25(20-33(32)50-2)41-35-26(9-6-14-40-35)36(47)44-15-17-45(18-16-44)37(48)30-21-31(24-10-12-27(38)28(39)19-24)46-34(42-30)22-29(43-46)23-7-4-3-5-8-23/h3-14,19-22H,15-18H2,1-2H3,(H,40,41)
• InChIKey: YMNQBXNJQMUOTO-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 114.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone?

The IUPAC name of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone (CID 127033089) is [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone.

What is the SMILES notation for [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone?

The canonical SMILES for [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone is COc1ccc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc1OC.

What is the InChIKey of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone?

The InChIKey is YMNQBXNJQMUOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2N7O4/c1-49-32-13-11-25(20-33(32)50-2)41-35-26(9-6-14-40-35)36(47)44-15-17-45(18-16-44)37(48)30-21-31(24-10-12-27(38)28(39)19-24)46-34(42-30)22-29(43-46)23-7-4-3-5-8-23/h3-14,19-22H,15-18H2,1-2H3,(H,40,41).

What are the key properties of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone?

[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone has a molecular weight of 708.61 g/mol, XLogP of 7.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4-dimethoxyanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 127033089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).