[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

C31H27F6N7O — CID 19331791

About [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone

[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 19331791) has the molecular formula C31H27F6N7O and a molecular weight of 627.59 g/mol. Its IUPAC name is [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 19331791
• Molecular Formula: C31H27F6N7O
• Molecular Weight: 627.59 g/mol
• Exact Mass: 627.22
• IUPAC Name: [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)CC1
• InChI: InChI=1S/C31H27F6N7O/c1-19-24(20(2)43(39-19)23-6-4-3-5-7-23)18-41-12-14-42(15-13-41)29(45)26-17-28-38-25(21-8-10-22(32)11-9-21)16-27(44(28)40-26)30(33,34)31(35,36)37/h3-11,16-17H,12-15,18H2,1-2H3
• InChIKey: KLPJJQDVTVDORJ-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 71.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 19331791) is [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2cc3nc(-c4ccc(F)cc4)cc(C(F)(F)C(F)(F)F)n3n2)CC1.

What is the InChIKey of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is KLPJJQDVTVDORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F6N7O/c1-19-24(20(2)43(39-19)23-6-4-3-5-7-23)18-41-12-14-42(15-13-41)29(45)26-17-28-38-25(21-8-10-22(32)11-9-21)16-27(44(28)40-26)30(33,34)31(35,36)37/h3-11,16-17H,12-15,18H2,1-2H3.

What are the key properties of [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone?

[4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 627.59 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 19331791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).