2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C20H17F3N4O2 — CID 118575134

IUPAC2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3cccc(OC(F)F)c3)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H17F3N4O2/c21-13-4-6-16(7-5-13)26-8-9-27-18(19(26)28)11-15(25-27)12-24-14-2-1-3-17(10-14)29-20(22)23/h1-7,10-11,20,24H,8-9,12H2
InChIKeyWLEUJCYGNJASRS-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.90
Rot. Bonds6

About 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575134) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575134
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3cccc(OC(F)F)c3)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H17F3N4O2/c21-13-4-6-16(7-5-13)26-8-9-27-18(19(26)28)11-15(25-27)12-24-14-2-1-3-17(10-14)29-20(22)23/h1-7,10-11,20,24H,8-9,12H2
InChIKeyWLEUJCYGNJASRS-UHFFFAOYSA-N
XLogP3.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575134) is 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(CNc3cccc(OC(F)F)c3)nn2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is WLEUJCYGNJASRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-13-4-6-16(7-5-13)26-8-9-27-18(19(26)28)11-15(25-27)12-24-14-2-1-3-17(10-14)29-20(22)23/h1-7,10-11,20,24H,8-9,12H2.
What are the key properties of 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 402.38 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).