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

C20H16F4N4O2 — CID 118575078

IUPAC2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc(OC(F)F)c(F)c3)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H16F4N4O2/c21-12-1-4-15(5-2-12)27-7-8-28-17(19(27)29)10-14(26-28)11-25-13-3-6-18(16(22)9-13)30-20(23)24/h1-6,9-10,20,25H,7-8,11H2
InChIKeyNLCIJTNXLQWQMA-UHFFFAOYSA-N
MW420.37 g/mol
LogP4.04
Rot. Bonds6

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

2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575078) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575078
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc(OC(F)F)c(F)c3)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H16F4N4O2/c21-12-1-4-15(5-2-12)27-7-8-28-17(19(27)29)10-14(26-28)11-25-13-3-6-18(16(22)9-13)30-20(23)24/h1-6,9-10,20,25H,7-8,11H2
InChIKeyNLCIJTNXLQWQMA-UHFFFAOYSA-N
XLogP4.04
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 10182969
1-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}piperidin-2-one
CID 10299701
1-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}azepan-2-one
CID 10300491
1-(4-methoxyphenyl)-6-(1-{2-[(methylamino)methyl]phenyl}-4-piperidinyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 22318549
1-(4-methoxyphenyl)-6-[4-(N-methylacetamido)phenyl]-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 23635500
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CID 23635264
1-(4-methoxyphenyl)-6-(4-(1-((methylamino)methyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 9890878
1-(4-Methoxyphenyl)-6-[4-[2-(methylaminomethyl)phenyl]phenyl]-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10118144
6-(4-(1-((dimethylamino)methyl)cyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 10345230
6-[4-[1-(Diethylaminomethyl)cyclopropyl]phenyl]-1-(4-methoxyphenyl)-3-(trifluoromethyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one
CID 10346320
N-((1-(4-(1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridin-6(7H)-yl)phenyl)cyclopropyl)methyl)-N-methylacetamide
CID 10369141
6-(4-(1-((cyclopentylamino)methyl)cyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 11756561

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575078) is 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(CNc3ccc(OC(F)F)c(F)c3)nn2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is NLCIJTNXLQWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-12-1-4-15(5-2-12)27-7-8-28-17(19(27)29)10-14(26-28)11-25-13-3-6-18(16(22)9-13)30-20(23)24/h1-6,9-10,20,25H,7-8,11H2.
What are the key properties of 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 420.37 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-fluoroanilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).