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

C20H21F3N6O3 — CID 155883923

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

N-[1-(2-hydroxyethyl)pyrazol-3-yl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 155883923) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is N-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[1-(2-hydroxyethyl)pyrazol-3-yl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 155883923
• Molecular Formula: C20H21F3N6O3
• Molecular Weight: 450.42 g/mol
• Exact Mass: 450.16
• IUPAC Name: N-[1-(2-hydroxyethyl)pyrazol-3-yl]-5-methyl-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(CCO)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C20H21F3N6O3/c1-11-14(18(31)25-13-7-8-28(26-13)9-10-30)19(32)29-17(24-11)15(12-5-3-2-4-6-12)16(27-29)20(21,22)23/h2-8,15-17,24,27,30H,9-10H2,1H3,(H,25,26,31)
• InChIKey: TWTMXBWQBKXRHO-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 111.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.42
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[1-(2-hydroxyethyl)pyrazol-3-yl]-5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 155883923) is N-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[1-(2-hydroxyethyl)pyrazol-3-yl]-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-[1-(2-hydroxyethyl)pyrazol-3-yl]-5-methyl-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(CCO)n2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

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

The InChIKey is TWTMXBWQBKXRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-11-14(18(31)25-13-7-8-28(26-13)9-10-30)19(32)29-17(24-11)15(12-5-3-2-4-6-12)16(27-29)20(21,22)23/h2-8,15-17,24,27,30H,9-10H2,1H3,(H,25,26,31).

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

N-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 450.42 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-hydroxyethyl)pyrazol-3-yl]-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 155883923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).