3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

C31H29FN6O — CID 58628524

About 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide

3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 58628524) has the molecular formula C31H29FN6O and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• PubChem CID: 58628524
• Molecular Formula: C31H29FN6O
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.24
• IUPAC Name: 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCNCC1)c1ccn2ncc(-c3ccc(CCc4ccc(F)cc4)cc3)c2n1
• InChI: InChI=1S/C31H29FN6O/c32-25-13-9-23(10-14-25)6-5-22-7-11-24(12-8-22)26-21-34-38-18-15-28(35-30(26)38)31(39)36-27-3-1-2-4-29(27)37-19-16-33-17-20-37/h1-4,7-15,18,21,33H,5-6,16-17,19-20H2,(H,36,39)
• InChIKey: HIFSCBAYNPBDNX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The IUPAC name of 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide (CID 58628524) is 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide.

What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The canonical SMILES for 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1ccn2ncc(-c3ccc(CCc4ccc(F)cc4)cc3)c2n1.

What is the InChIKey of 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

The InChIKey is HIFSCBAYNPBDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O/c32-25-13-9-23(10-14-25)6-5-22-7-11-24(12-8-22)26-21-34-38-18-15-28(35-30(26)38)31(39)36-27-3-1-2-4-29(27)37-19-16-33-17-20-37/h1-4,7-15,18,21,33H,5-6,16-17,19-20H2,(H,36,39).

What are the key properties of 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide?

3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 520.61 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-fluorophenyl)ethyl]phenyl]-N-(2-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 58628524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).