N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide

C24H20ClF3N6O2 — CID 16722826

About N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide

N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide (PubChem CID 16722826) has the molecular formula C24H20ClF3N6O2 and a molecular weight of 516.91 g/mol. Its IUPAC name is N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
• PubChem CID: 16722826
• Molecular Formula: C24H20ClF3N6O2
• Molecular Weight: 516.91 g/mol
• Exact Mass: 516.13
• IUPAC Name: N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide
• SMILES: CNN(C)C(=O)c1c(NC(C)=O)nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12
• InChI: InChI=1S/C24H20ClF3N6O2/c1-13(35)31-21-19(23(36)33(3)29-2)22-30-12-17(16-6-4-5-7-18(16)25)20(34(22)32-21)14-8-10-15(11-9-14)24(26,27)28/h4-12,29H,1-3H3,(H,31,32,35)
• InChIKey: VWHQNQYFKCXZCG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 91.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.91
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?

The IUPAC name of N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide (CID 16722826) is N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide.

What is the SMILES notation for N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?

The canonical SMILES for N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide is CNN(C)C(=O)c1c(NC(C)=O)nn2c(-c3ccc(C(F)(F)F)cc3)c(-c3ccccc3Cl)cnc12.

What is the InChIKey of N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?

The InChIKey is VWHQNQYFKCXZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N6O2/c1-13(35)31-21-19(23(36)33(3)29-2)22-30-12-17(16-6-4-5-7-18(16)25)20(34(22)32-21)14-8-10-15(11-9-14)24(26,27)28/h4-12,29H,1-3H3,(H,31,32,35).

What are the key properties of N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide?

N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide has a molecular weight of 516.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-chlorophenyl)-3-[methyl(methylamino)carbamoyl]-7-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 16722826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).