5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

C₂₀H₁₈F₃N₅O₂ — CID 155883820

About 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883820) has the molecular formula C₂₀H₁₈F₃N₅O₂ and a molecular weight of 417.39 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 155883820
• Molecular Formula: C₂₀H₁₈F₃N₅O₂
• Molecular Weight: 417.39 g/mol
• Exact Mass: 417.14
• IUPAC Name: 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccn2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C20H18F3N5O2/c1-11-14(18(29)26-13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(27-28)20(21,22)23/h2-10,15-17,25,27H,1H3,(H,24,26,29)
• InChIKey: KIRKBSRDVDDNJR-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 86.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.39
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883820) is 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccn2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

What is the InChIKey of 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is KIRKBSRDVDDNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2/c1-11-14(18(29)26-13-9-5-6-10-24-13)19(30)28-17(25-11)15(12-7-3-2-4-8-12)16(27-28)20(21,22)23/h2-10,15-17,25,27H,1H3,(H,24,26,29).

What are the key properties of 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 417.39 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-oxo-3-phenyl-N-pyridin-2-yl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155883820 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.