2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline

C29H26FN9O — CID 145057335

About 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline (PubChem CID 145057335) has the molecular formula C29H26FN9O and a molecular weight of 535.59 g/mol. Its IUPAC name is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline.

Molecular Properties

• Compound Name: 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline
• PubChem CID: 145057335
• Molecular Formula: C29H26FN9O
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.22
• IUPAC Name: 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline
• SMILES: CCc1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1.NC(=O)c1c(N)nn2c1NCC=C2
• InChI: InChI=1S/C22H17FN4.C7H9N5O/c1-3-19-22(17-7-4-8-18(23)12-17)26-21-16(6-5-9-20(21)25-19)11-10-15-13-24-27(2)14-15;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-9,12-14H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13)
• InChIKey: UNVCRRIIDCMLFH-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 142.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?

The IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline (CID 145057335) is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline.

What is the SMILES notation for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?

The canonical SMILES for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline is CCc1nc2cccc(C#Cc3cnn(C)c3)c2nc1-c1cccc(F)c1.NC(=O)c1c(N)nn2c1NCC=C2.

What is the InChIKey of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?

The InChIKey is UNVCRRIIDCMLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4.C7H9N5O/c1-3-19-22(17-7-4-8-18(23)12-17)26-21-16(6-5-9-20(21)25-19)11-10-15-13-24-27(2)14-15;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-9,12-14H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13).

What are the key properties of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline?

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline has a molecular weight of 535.59 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline is sourced from PubChem (CID 145057335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).