2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C20H15F3N4O3 — CID 118575006

IUPAC2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc4c(c3)OC(F)(F)O4)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H15F3N4O3/c21-12-1-4-15(5-2-12)26-7-8-27-16(19(26)28)9-14(25-27)11-24-13-3-6-17-18(10-13)30-20(22,23)29-17/h1-6,9-10,24H,7-8,11H2
InChIKeyPMVYCOHJMBSLCU-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.62
Rot. Bonds4

About 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575006) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575006
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC Name2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc4c(c3)OC(F)(F)O4)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H15F3N4O3/c21-12-1-4-15(5-2-12)26-7-8-27-16(19(26)28)9-14(25-27)11-24-13-3-6-17-18(10-13)30-20(22,23)29-17/h1-6,9-10,24H,7-8,11H2
InChIKeyPMVYCOHJMBSLCU-UHFFFAOYSA-N
XLogP3.62
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575006) is 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(CNc3ccc4c(c3)OC(F)(F)O4)nn2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is PMVYCOHJMBSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c21-12-1-4-15(5-2-12)26-7-8-27-16(19(26)28)9-14(25-27)11-24-13-3-6-17-18(10-13)30-20(22,23)29-17/h1-6,9-10,24H,7-8,11H2.
What are the key properties of 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 416.36 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).