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

C20H17F3N4O2 — CID 118575059

IUPAC2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc(OC(F)F)cc3)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H17F3N4O2/c21-13-1-5-16(6-2-13)26-9-10-27-18(19(26)28)11-15(25-27)12-24-14-3-7-17(8-4-14)29-20(22)23/h1-8,11,20,24H,9-10,12H2
InChIKeyYUSLLJNBIMEHMX-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.90
Rot. Bonds6

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

2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575059) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575059
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESO=C1c2cc(CNc3ccc(OC(F)F)cc3)nn2CCN1c1ccc(F)cc1
InChIInChI=1S/C20H17F3N4O2/c21-13-1-5-16(6-2-13)26-9-10-27-18(19(26)28)11-15(25-27)12-24-14-3-7-17(8-4-14)29-20(22)23/h1-8,11,20,24H,9-10,12H2
InChIKeyYUSLLJNBIMEHMX-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

Computed Properties (RDKit)

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

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Related Compounds

Apixaban
CID 10182969
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CID 10208201
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
N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}-N-methylacetamide
CID 23635264
6-(1-{2-[(dimethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 23648151
6-(1-{2-[(diethylamino)methyl]phenyl}piperidin-4-yl)-1-(4-methoxyphenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 23648155
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575059) is 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is O=C1c2cc(CNc3ccc(OC(F)F)cc3)nn2CCN1c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is YUSLLJNBIMEHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-13-1-5-16(6-2-13)26-9-10-27-18(19(26)28)11-15(25-27)12-24-14-3-7-17(8-4-14)29-20(22)23/h1-8,11,20,24H,9-10,12H2.
What are the key properties of 2-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[4-(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-[[4-(difluoromethoxy)anilino]methyl]-5-(4-fluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).