2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

C20H14ClF3N4O2 — CID 135654824

About 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135654824) has the molecular formula C20H14ClF3N4O2 and a molecular weight of 434.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
• PubChem CID: 135654824
• Molecular Formula: C20H14ClF3N4O2
• Molecular Weight: 434.81 g/mol
• Exact Mass: 434.08
• IUPAC Name: 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
• SMILES: Cc1c(-c2ccc(Cl)cc2)nn2c1NC(=O)CC2C(=O)Nc1ccc(F)c(F)c1F
• InChI: InChI=1S/C20H14ClF3N4O2/c1-9-18(10-2-4-11(21)5-3-10)27-28-14(8-15(29)26-19(9)28)20(30)25-13-7-6-12(22)16(23)17(13)24/h2-7,14H,8H2,1H3,(H,25,30)(H,26,29)
• InChIKey: VHDLSNPYQYWDDZ-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.81
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The IUPAC name of 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 135654824) is 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide.

What is the SMILES notation for 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The canonical SMILES for 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is Cc1c(-c2ccc(Cl)cc2)nn2c1NC(=O)CC2C(=O)Nc1ccc(F)c(F)c1F.

What is the InChIKey of 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The InChIKey is VHDLSNPYQYWDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2/c1-9-18(10-2-4-11(21)5-3-10)27-28-14(8-15(29)26-19(9)28)20(30)25-13-7-6-12(22)16(23)17(13)24/h2-7,14H,8H2,1H3,(H,25,30)(H,26,29).

What are the key properties of 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide?

2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 434.81 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-3-methyl-5-oxo-N-(2,3,4-trifluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135654824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).