2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

C21H19F3N4O2 — CID 118575041

IUPAC2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(N(C)Cc2cc3n(n2)CCN(c2c(F)cc(F)cc2F)C3=O)cc1
InChIInChI=1S/C21H19F3N4O2/c1-26(15-3-5-16(30-2)6-4-15)12-14-11-19-21(29)27(7-8-28(19)25-14)20-17(23)9-13(22)10-18(20)24/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXJIDILYGRXMWPK-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.61
Rot. Bonds5

About 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one

2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (PubChem CID 118575041) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.

Molecular Properties

Compound Name2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
PubChem CID118575041
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
SMILESCOc1ccc(N(C)Cc2cc3n(n2)CCN(c2c(F)cc(F)cc2F)C3=O)cc1
InChIInChI=1S/C21H19F3N4O2/c1-26(15-3-5-16(30-2)6-4-15)12-14-11-19-21(29)27(7-8-28(19)25-14)20-17(23)9-13(22)10-18(20)24/h3-6,9-11H,7-8,12H2,1-2H3
InChIKeyXJIDILYGRXMWPK-UHFFFAOYSA-N
XLogP3.61
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.61
H-Bond Donors ≤ 50
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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6-(4-{2-[(dimethylamino)methyl]phenyl}phenyl)-1-(4-methoxyphenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
CID 10208201
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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
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1-(4-methoxyphenyl)-6-(4-(1-(pyrrolidin-1-ylmethyl)cyclopropyl)phenyl)-3-(trifluoromethyl)-5,6-dihydro-1H-pyrazolo[3,4-c]pyridin-7(4H)-one
CID 24836819
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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
1-(4-methoxyphenyl)-7-oxo-6-{1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
CID 23648152
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The IUPAC name of 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one (CID 118575041) is 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one.
What is the SMILES notation for 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The canonical SMILES for 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is COc1ccc(N(C)Cc2cc3n(n2)CCN(c2c(F)cc(F)cc2F)C3=O)cc1.
What is the InChIKey of 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
The InChIKey is XJIDILYGRXMWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-26(15-3-5-16(30-2)6-4-15)12-14-11-19-21(29)27(7-8-28(19)25-14)20-17(23)9-13(22)10-18(20)24/h3-6,9-11H,7-8,12H2,1-2H3.
What are the key properties of 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one?
2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one has a molecular weight of 416.40 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-N-methylanilino)methyl]-5-(2,4,6-trifluorophenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one is sourced from PubChem (CID 118575041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).