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

C21H26F3N5O2 — CID 155883829

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

5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883829) has the molecular formula C21H26F3N5O2 and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 155883829
• Molecular Formula: C21H26F3N5O2
• Molecular Weight: 437.47 g/mol
• Exact Mass: 437.20
• IUPAC Name: 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)NC2CCN(C)CC2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C21H26F3N5O2/c1-12-15(19(30)26-14-8-10-28(2)11-9-14)20(31)29-18(25-12)16(13-6-4-3-5-7-13)17(27-29)21(22,23)24/h3-7,14,16-18,25,27H,8-11H2,1-2H3,(H,26,30)
• InChIKey: MTJVVNMMGCKKNE-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.47
LogP ≤ 5	1.46
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-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883829) is 5-methyl-N-(1-methylpiperidin-4-yl)-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 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)NC2CCN(C)CC2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

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

The InChIKey is MTJVVNMMGCKKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2/c1-12-15(19(30)26-14-8-10-28(2)11-9-14)20(31)29-18(25-12)16(13-6-4-3-5-7-13)17(27-29)21(22,23)24/h3-7,14,16-18,25,27H,8-11H2,1-2H3,(H,26,30).

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

5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 437.47 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-(1-methylpiperidin-4-yl)-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).