1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one

C21H19F3N4O2 — CID 20951937

IUPAC1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(-c2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)c(C)o2)c1
InChIInChI=1S/C21H19F3N4O2/c1-11-6-5-7-14(8-11)19-25-16(13(3)30-19)10-28-17(29)9-15(21(22,23)24)18-12(2)26-27(4)20(18)28/h5-9H,10H2,1-4H3
InChIKeyMXYSMJMEZZTHEN-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.38
Rot. Bonds3

About 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one

1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one (PubChem CID 20951937) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
PubChem CID20951937
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one
SMILESCc1cccc(-c2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)c(C)o2)c1
InChIInChI=1S/C21H19F3N4O2/c1-11-6-5-7-14(8-11)19-25-16(13(3)30-19)10-28-17(29)9-15(21(22,23)24)18-12(2)26-27(4)20(18)28/h5-9H,10H2,1-4H3
InChIKeyMXYSMJMEZZTHEN-UHFFFAOYSA-N
XLogP4.38
TPSA65.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one (CID 20951937) is 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one is Cc1cccc(-c2nc(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)c(C)o2)c1.
What is the InChIKey of 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MXYSMJMEZZTHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-11-6-5-7-14(8-11)19-25-16(13(3)30-19)10-28-17(29)9-15(21(22,23)24)18-12(2)26-27(4)20(18)28/h5-9H,10H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one?
1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 416.40 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 20951937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).