[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C26H23Cl2F2N5O2 — CID 19297007

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19297007) has the molecular formula C26H23Cl2F2N5O2 and a molecular weight of 546.41 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 19297007
• Molecular Formula: C26H23Cl2F2N5O2
• Molecular Weight: 546.41 g/mol
• Exact Mass: 545.12
• IUPAC Name: [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2n1
• InChI: InChI=1S/C26H23Cl2F2N5O2/c1-37-23-5-3-2-4-18(23)21-13-22(24(29)30)35-25(32-21)19(14-31-35)26(36)34-10-8-33(9-11-34)15-16-6-7-17(27)12-20(16)28/h2-7,12-14,24H,8-11,15H2,1H3
• InChIKey: JIIIARZOCBUHGX-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 62.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.41
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19297007) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2n1.

What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

The InChIKey is JIIIARZOCBUHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F2N5O2/c1-37-23-5-3-2-4-18(23)21-13-22(24(29)30)35-25(32-21)19(14-31-35)26(36)34-10-8-33(9-11-34)15-16-6-7-17(27)12-20(16)28/h2-7,12-14,24H,8-11,15H2,1H3.

What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 546.41 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19297007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).