[(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone

C20H21Cl2F3N4O — CID 136742950

About [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone

[(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (PubChem CID 136742950) has the molecular formula C20H21Cl2F3N4O and a molecular weight of 461.32 g/mol. Its IUPAC name is [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
• PubChem CID: 136742950
• Molecular Formula: C20H21Cl2F3N4O
• Molecular Weight: 461.32 g/mol
• Exact Mass: 460.10
• IUPAC Name: [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
• SMILES: C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2
• InChI: InChI=1S/C20H21Cl2F3N4O/c1-11-4-2-3-7-28(11)19(30)16-10-18-26-15(12-5-6-13(21)14(22)8-12)9-17(20(23,24)25)29(18)27-16/h5-6,8,10-11,15,17,26H,2-4,7,9H2,1H3/t11-,15+,17-/m1/s1
• InChIKey: PAHKVTMROASHBS-XQAQDONZSA-N
• XLogP: 5.86
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.32
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

The IUPAC name of [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone (CID 136742950) is [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone.

What is the SMILES notation for [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

The canonical SMILES for [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is C[C@@H]1CCCCN1C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2.

What is the InChIKey of [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

The InChIKey is PAHKVTMROASHBS-XQAQDONZSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O/c1-11-4-2-3-7-28(11)19(30)16-10-18-26-15(12-5-6-13(21)14(22)8-12)9-17(20(23,24)25)29(18)27-16/h5-6,8,10-11,15,17,26H,2-4,7,9H2,1H3/t11-,15+,17-/m1/s1.

What are the key properties of [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone?

[(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone has a molecular weight of 461.32 g/mol, XLogP of 5.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[(2R)-2-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 136742950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).