3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H27F5N8O2 — CID 145153138

About 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145153138) has the molecular formula C22H27F5N8O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 145153138
• Molecular Formula: C22H27F5N8O2
• Molecular Weight: 530.50 g/mol
• Exact Mass: 530.22
• IUPAC Name: 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC(=O)C(C)(F)F.CC(C)n1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)(F)F)n1
• InChI: InChI=1S/C18H21F3N8O.C4H6F2O/c1-11(2)29-10-13(15(26-29)18(19,20)21)24-17(30)12-9-23-28-6-3-14(25-16(12)28)27-7-4-22-5-8-27;1-3(7)4(2,5)6/h3,6,9-11,22H,4-5,7-8H2,1-2H3,(H,24,30);1-2H3
• InChIKey: SSTBOJBYQZXFSN-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.50
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145153138) is 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC(=O)C(C)(F)F.CC(C)n1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(F)(F)F)n1.

What is the InChIKey of 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is SSTBOJBYQZXFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O.C4H6F2O/c1-11(2)29-10-13(15(26-29)18(19,20)21)24-17(30)12-9-23-28-6-3-14(25-16(12)28)27-7-4-22-5-8-27;1-3(7)4(2,5)6/h3,6,9-11,22H,4-5,7-8H2,1-2H3,(H,24,30);1-2H3.

What are the key properties of 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 530.50 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluorobutan-2-one;5-piperazin-1-yl-N-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145153138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).