methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate

C26H26FN5O3 — CID 90962454

About methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate

methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate (PubChem CID 90962454) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate
• PubChem CID: 90962454
• Molecular Formula: C26H26FN5O3
• Molecular Weight: 475.52 g/mol
• Exact Mass: 475.20
• IUPAC Name: methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)=Nc3ccnn32)cc1
• InChI: InChI=1S/C26H26FN5O3/c1-17-23(25(33)31-15-13-30(14-16-31)21-9-7-20(27)8-10-21)24(32-22(29-17)11-12-28-32)18-3-5-19(6-4-18)26(34)35-2/h3-12,23-24H,13-16H2,1-2H3
• InChIKey: ZYJDUQJKGVIMJC-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 80.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate?

The IUPAC name of methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate (CID 90962454) is methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate.

What is the SMILES notation for methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate?

The canonical SMILES for methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate is COC(=O)c1ccc(C2C(C(=O)N3CCN(c4ccc(F)cc4)CC3)C(C)=Nc3ccnn32)cc1.

What is the InChIKey of methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate?

The InChIKey is ZYJDUQJKGVIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-17-23(25(33)31-15-13-30(14-16-31)21-9-7-20(27)8-10-21)24(32-22(29-17)11-12-28-32)18-3-5-19(6-4-18)26(34)35-2/h3-12,23-24H,13-16H2,1-2H3.

What are the key properties of methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate?

methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate has a molecular weight of 475.52 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[6-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]benzoate is sourced from PubChem (CID 90962454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).