N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H24F2N8O3 — CID 146236183

About N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146236183) has the molecular formula C27H24F2N8O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 146236183
• Molecular Formula: C27H24F2N8O3
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: O=C(Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc2ccccc2cc1OC(F)F)c1cnn2cccnc12
• InChI: InChI=1S/C27H24F2N8O3/c28-27(29)40-22-13-18-5-2-1-4-17(18)12-19(22)24-21(15-36(34-24)16-23(38)35-10-7-30-8-11-35)33-26(39)20-14-32-37-9-3-6-31-25(20)37/h1-6,9,12-15,27,30H,7-8,10-11,16H2,(H,33,39)
• InChIKey: MAJBNSJGQQESOZ-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 118.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146236183) is N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cn(CC(=O)N2CCNCC2)nc1-c1cc2ccccc2cc1OC(F)F)c1cnn2cccnc12.

What is the InChIKey of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is MAJBNSJGQQESOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O3/c28-27(29)40-22-13-18-5-2-1-4-17(18)12-19(22)24-21(15-36(34-24)16-23(38)35-10-7-30-8-11-35)33-26(39)20-14-32-37-9-3-6-31-25(20)37/h1-6,9,12-15,27,30H,7-8,10-11,16H2,(H,33,39).

What are the key properties of N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(difluoromethoxy)naphthalen-2-yl]-1-(2-oxo-2-piperazin-1-ylethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146236183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).