[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

C20H18Cl2F3N5O — CID 19441606

About [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone

[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 19441606) has the molecular formula C20H18Cl2F3N5O and a molecular weight of 472.30 g/mol. Its IUPAC name is [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 19441606
• Molecular Formula: C20H18Cl2F3N5O
• Molecular Weight: 472.30 g/mol
• Exact Mass: 471.08
• IUPAC Name: [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1cc(C(F)(F)Cl)n2nc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)cc2n1
• InChI: InChI=1S/C20H18Cl2F3N5O/c1-12-9-17(20(22,24)25)30-18(26-12)10-16(27-30)19(31)29-7-5-28(6-8-29)11-13-14(21)3-2-4-15(13)23/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: CDMPSNUFQYORJR-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 53.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.30
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone (CID 19441606) is [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is Cc1cc(C(F)(F)Cl)n2nc(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)cc2n1.

What is the InChIKey of [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is CDMPSNUFQYORJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F3N5O/c1-12-9-17(20(22,24)25)30-18(26-12)10-16(27-30)19(31)29-7-5-28(6-8-29)11-13-14(21)3-2-4-15(13)23/h2-4,9-10H,5-8,11H2,1H3.

What are the key properties of [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone?

[7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 472.30 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[chloro(difluoro)methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19441606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).