[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C26H26FN5O3 — CID 91416850

IUPAC[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc3c(c2)OCCO3)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26FN5O3/c1-17-24(26(33)31-12-10-30(11-13-31)20-5-3-19(27)4-6-20)25(32-23(29-17)8-9-28-32)18-2-7-21-22(16-18)35-15-14-34-21/h2-9,16,24-25H,10-15H2,1H3
InChIKeyCZESPXYWKXVVPG-UHFFFAOYSA-N
MW475.52 g/mol
LogP3.45
Rot. Bonds3

About [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 91416850) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID91416850
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCC1=Nc2ccnn2C(c2ccc3c(c2)OCCO3)C1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H26FN5O3/c1-17-24(26(33)31-12-10-30(11-13-31)20-5-3-19(27)4-6-20)25(32-23(29-17)8-9-28-32)18-2-7-21-22(16-18)35-15-14-34-21/h2-9,16,24-25H,10-15H2,1H3
InChIKeyCZESPXYWKXVVPG-UHFFFAOYSA-N
XLogP3.45
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 91416850) is [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CC1=Nc2ccnn2C(c2ccc3c(c2)OCCO3)C1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is CZESPXYWKXVVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-17-24(26(33)31-12-10-30(11-13-31)20-5-3-19(27)4-6-20)25(32-23(29-17)8-9-28-32)18-2-7-21-22(16-18)35-15-14-34-21/h2-9,16,24-25H,10-15H2,1H3.
What are the key properties of [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 475.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-6,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 91416850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).