N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C23H29F3N6O4 — CID 156890489

About N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 156890489) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 156890489
• Molecular Formula: C23H29F3N6O4
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.22
• IUPAC Name: N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC(C)Cn1c(O)c(C(=O)NC2CC2)c(=O)n2ncc(/C=C/C(=O)N3CCN(CC(F)(F)F)CC3)c12
• InChI: InChI=1S/C23H29F3N6O4/c1-14(2)12-31-20-15(3-6-17(33)30-9-7-29(8-10-30)13-23(24,25)26)11-27-32(20)22(36)18(21(31)35)19(34)28-16-4-5-16/h3,6,11,14,16,35H,4-5,7-10,12-13H2,1-2H3,(H,28,34)/b6-3+
• InChIKey: KTFYTAXCSCVSSB-ZZXKWVIFSA-N
• XLogP: 1.47
• TPSA: 112.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 156890489) is N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is CC(C)Cn1c(O)c(C(=O)NC2CC2)c(=O)n2ncc(/C=C/C(=O)N3CCN(CC(F)(F)F)CC3)c12.

What is the InChIKey of N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is KTFYTAXCSCVSSB-ZZXKWVIFSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-14(2)12-31-20-15(3-6-17(33)30-9-7-29(8-10-30)13-23(24,25)26)11-27-32(20)22(36)18(21(31)35)19(34)28-16-4-5-16/h3,6,11,14,16,35H,4-5,7-10,12-13H2,1-2H3,(H,28,34)/b6-3+.

What are the key properties of N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?

N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 510.52 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-hydroxy-4-(2-methylpropyl)-7-oxo-3-[(E)-3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]prop-1-enyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 156890489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).