5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid

C18H16F2N4O3 — CID 158601658

About 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid (PubChem CID 158601658) has the molecular formula C18H16F2N4O3 and a molecular weight of 374.35 g/mol. Its IUPAC name is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid.

Molecular Properties

• Compound Name: 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid
• PubChem CID: 158601658
• Molecular Formula: C18H16F2N4O3
• Molecular Weight: 374.35 g/mol
• Exact Mass: 374.12
• IUPAC Name: 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid
• SMILES: Fc1ccc(F)c(C2CCCN2c2ccn3nccc3n2)c1.O=CC(=O)O
• InChI: InChI=1S/C16H14F2N4.C2H2O3/c17-11-3-4-13(18)12(10-11)14-2-1-8-21(14)15-6-9-22-16(20-15)5-7-19-22;3-1-2(4)5/h3-7,9-10,14H,1-2,8H2;1H,(H,4,5)
• InChIKey: HVSBOKYXHPGQHH-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.35
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid?

The IUPAC name of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid (CID 158601658) is 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid.

What is the SMILES notation for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid?

The canonical SMILES for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid is Fc1ccc(F)c(C2CCCN2c2ccn3nccc3n2)c1.O=CC(=O)O.

What is the InChIKey of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid?

The InChIKey is HVSBOKYXHPGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4.C2H2O3/c17-11-3-4-13(18)12(10-11)14-2-1-8-21(14)15-6-9-22-16(20-15)5-7-19-22;3-1-2(4)5/h3-7,9-10,14H,1-2,8H2;1H,(H,4,5).

What are the key properties of 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid?

5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid has a molecular weight of 374.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;oxaldehydic acid is sourced from PubChem (CID 158601658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).