6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one

C19H13F3N4O — CID 11428656

IUPAC6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cccnc1-c1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2n1
InChIInChI=1S/C19H13F3N4O/c1-11-3-2-10-23-16(11)15-9-8-14-17(24-15)25-26(18(14)27)13-6-4-12(5-7-13)19(20,21)22/h2-10H,1H3,(H,24,25)
InChIKeyJBKBYCPLTXERTR-UHFFFAOYSA-N
MW370.33 g/mol
LogP4.10
Rot. Bonds2

About 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one

6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 11428656) has the molecular formula C19H13F3N4O and a molecular weight of 370.33 g/mol. Its IUPAC name is 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID11428656
Molecular FormulaC19H13F3N4O
Molecular Weight370.33 g/mol
Exact Mass370.10
IUPAC Name6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1cccnc1-c1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2n1
InChIInChI=1S/C19H13F3N4O/c1-11-3-2-10-23-16(11)15-9-8-14-17(24-15)25-26(18(14)27)13-6-4-12(5-7-13)19(20,21)22/h2-10H,1H3,(H,24,25)
InChIKeyJBKBYCPLTXERTR-UHFFFAOYSA-N
XLogP4.10
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 11428656) is 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1cccnc1-c1ccc2c(=O)n(-c3ccc(C(F)(F)F)cc3)[nH]c2n1.
What is the InChIKey of 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is JBKBYCPLTXERTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O/c1-11-3-2-10-23-16(11)15-9-8-14-17(24-15)25-26(18(14)27)13-6-4-12(5-7-13)19(20,21)22/h2-10H,1H3,(H,24,25).
What are the key properties of 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one?
6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 370.33 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methyl-2-pyridinyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 11428656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).