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

C38H33Cl2N7O5 — CID 127033665

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

[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone (PubChem CID 127033665) has the molecular formula C38H33Cl2N7O5 and a molecular weight of 738.63 g/mol. Its IUPAC name is [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone
• PubChem CID: 127033665
• Molecular Formula: C38H33Cl2N7O5
• Molecular Weight: 738.63 g/mol
• Exact Mass: 737.19
• IUPAC Name: [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone
• SMILES: COc1cc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C38H33Cl2N7O5/c1-50-32-19-25(20-33(51-2)35(32)52-3)42-36-26(10-7-13-41-36)37(48)45-14-16-46(17-15-45)38(49)30-21-31(24-11-12-27(39)28(40)18-24)47-34(43-30)22-29(44-47)23-8-5-4-6-9-23/h4-13,18-22H,14-17H2,1-3H3,(H,41,42)
• InChIKey: NNRBCDRODVNYNH-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.63
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone?

The IUPAC name of [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone (CID 127033665) is [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-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-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone?

The canonical SMILES for [4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone is COc1cc(Nc2ncccc2C(=O)N2CCN(C(=O)c3cc(-c4ccc(Cl)c(Cl)c4)n4nc(-c5ccccc5)cc4n3)CC2)cc(OC)c1OC.

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

The InChIKey is NNRBCDRODVNYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33Cl2N7O5/c1-50-32-19-25(20-33(51-2)35(32)52-3)42-36-26(10-7-13-41-36)37(48)45-14-16-46(17-15-45)38(49)30-21-31(24-11-12-27(39)28(40)18-24)47-34(43-30)22-29(44-47)23-8-5-4-6-9-23/h4-13,18-22H,14-17H2,1-3H3,(H,41,42).

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

[4-[7-(3,4-dichlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperazin-1-yl]-[2-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone has a molecular weight of 738.63 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-(3,4,5-trimethoxyanilino)-3-pyridinyl]methanone is sourced from PubChem (CID 127033665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).