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

C21H19F3N4O3 — CID 118575032

IUPAC2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)c1
InChIInChI=1S/C21H19F3N4O3/c1-30-15-4-2-3-14(10-15)27-7-8-28-19(20(27)29)9-13(26-28)12-25-18-6-5-16(11-17(18)22)31-21(23)24/h2-6,9-11,21,25H,7-8,12H2,1H3
InChIKeyJCKQNFLDLZGFDE-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.90
Rot. Bonds7

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

2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575032) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575032
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1cccc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)c1
InChIInChI=1S/C21H19F3N4O3/c1-30-15-4-2-3-14(10-15)27-7-8-28-19(20(27)29)9-13(26-28)12-25-18-6-5-16(11-17(18)22)31-21(23)24/h2-6,9-11,21,25H,7-8,12H2,1H3
InChIKeyJCKQNFLDLZGFDE-UHFFFAOYSA-N
XLogP3.90
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.90
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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Related Compounds

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-[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
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
6-(4-(1-((isopropylamino)methyl)cyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44560918
6-(4-(1-aminocyclopropyl)phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44581460
2-((1-(4-(1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridin-6(7H)-yl)phenyl)cyclopropyl)(methyl)amino)acetamide
CID 44581498
1-(4-methoxyphenyl)-6-(4-(1-(2-(methylamino)ethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 44581593
N-{4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]phenyl}acetamide
CID 23635262
1-(4-methoxyphenyl)-6-[4-(piperidin-1-yl)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23635386
1-(4-methoxyphenyl)-6-[4-(methylamino)phenyl]-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 23635752

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575032) is 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1cccc(N2CCn3nc(CNc4ccc(OC(F)F)cc4F)cc3C2=O)c1.
What is the InChIKey of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is JCKQNFLDLZGFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-30-15-4-2-3-14(10-15)27-7-8-28-19(20(27)29)9-13(26-28)12-25-18-6-5-16(11-17(18)22)31-21(23)24/h2-6,9-11,21,25H,7-8,12H2,1H3.
What are the key properties of 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 432.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-2-fluoroanilino]methyl]-5-(3-methoxyphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).