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

C21H20F3N5O3 — CID 155883908

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

N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883908) has the molecular formula C21H20F3N5O3 and a molecular weight of 447.42 g/mol. Its IUPAC name is N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 155883908
• Molecular Formula: C21H20F3N5O3
• Molecular Weight: 447.42 g/mol
• Exact Mass: 447.15
• IUPAC Name: N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccncc1NC(=O)C1=C(C)NC2C(c3ccccc3)C(C(F)(F)F)NN2C1=O
• InChI: InChI=1S/C21H20F3N5O3/c1-11-15(19(30)27-13-10-25-9-8-14(13)32-2)20(31)29-18(26-11)16(12-6-4-3-5-7-12)17(28-29)21(22,23)24/h3-10,16-18,26,28H,1-2H3,(H,27,30)
• InChIKey: KLLVQGIIBCHIKA-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.42
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883908) is N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccncc1NC(=O)C1=C(C)NC2C(c3ccccc3)C(C(F)(F)F)NN2C1=O.

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

The InChIKey is KLLVQGIIBCHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O3/c1-11-15(19(30)27-13-10-25-9-8-14(13)32-2)20(31)29-18(26-11)16(12-6-4-3-5-7-12)17(28-29)21(22,23)24/h3-10,16-18,26,28H,1-2H3,(H,27,30).

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

N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 447.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-3-pyridinyl)-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).