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

C21H23F3N6O2 — CID 155883871

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

5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883871) has the molecular formula C21H23F3N6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-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-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 155883871
• Molecular Formula: C21H23F3N6O2
• Molecular Weight: 448.45 g/mol
• Exact Mass: 448.18
• IUPAC Name: 5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccn(C(C)C)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C21H23F3N6O2/c1-11(2)29-10-9-14(27-29)26-19(31)15-12(3)25-18-16(13-7-5-4-6-8-13)17(21(22,23)24)28-30(18)20(15)32/h4-11,16-18,25,28H,1-3H3,(H,26,27,31)
• InChIKey: NZVLOJJMQYGNMW-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 91.29 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	448.45
LogP ≤ 5	2.67
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 5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-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-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883871) is 5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-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-(1-propan-2-ylpyrazol-3-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-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccn(C(C)C)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

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

The InChIKey is NZVLOJJMQYGNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O2/c1-11(2)29-10-9-14(27-29)26-19(31)15-12(3)25-18-16(13-7-5-4-6-8-13)17(21(22,23)24)28-30(18)20(15)32/h4-11,16-18,25,28H,1-3H3,(H,26,27,31).

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

5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 448.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-7-oxo-3-phenyl-N-(1-propan-2-ylpyrazol-3-yl)-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 155883871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).