6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one

C15H11ClF3N3O2 — CID 154488767

IUPAC6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one
SMILESCn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C15H11ClF3N3O2/c1-21-14(23)9-6-10(17)12(16)20-13(9)22(21)7-8-4-2-3-5-11(8)24-15(18)19/h2-6,15H,7H2,1H3
InChIKeyCHSBBUQFUAZFCB-UHFFFAOYSA-N
MW357.72 g/mol
LogP3.18
Rot. Bonds4

About 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one

6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one (PubChem CID 154488767) has the molecular formula C15H11ClF3N3O2 and a molecular weight of 357.72 g/mol. Its IUPAC name is 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one
PubChem CID154488767
Molecular FormulaC15H11ClF3N3O2
Molecular Weight357.72 g/mol
Exact Mass357.05
IUPAC Name6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one
SMILESCn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccccc1OC(F)F
InChIInChI=1S/C15H11ClF3N3O2/c1-21-14(23)9-6-10(17)12(16)20-13(9)22(21)7-8-4-2-3-5-11(8)24-15(18)19/h2-6,15H,7H2,1H3
InChIKeyCHSBBUQFUAZFCB-UHFFFAOYSA-N
XLogP3.18
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-dichloro-4-pyridinyl)-1-[[2-(difluoromethoxy)phenyl]methyl]-2-methylindazol-3-one
CID 122620371
6-bromo-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylindazol-3-one;4-bromo-2,5-difluoro-N-methylbenzohydrazide
CID 160963935
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperidin-1-ylpyrimidin-5-yl)indazol-3-one
CID 122629452
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)indazol-3-one
CID 145171636
6-bromo-1-[[2-(difluoromethoxy)-5-(hydroxymethyl)phenyl]methyl]-5-fluoro-2-methylindazol-3-one
CID 122620899
1-[[2-(difluoromethoxy)phenyl]methyl]-5,7-difluoro-6-[2-[4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122620298
1-[[2-bromo-6-(difluoromethoxy)phenyl]methyl]-6-chloro-2-methylindazol-3-one
CID 122620516
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-6-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]indazol-3-one
CID 122621921
7-[5-[1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-oxoindazol-6-yl]pyrimidin-2-yl]-2-methyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 122620469
1-[[2-(difluoromethoxy)-5-(trityloxymethyl)phenyl]methyl]-2-methylindazol-3-one
CID 122623165
1-[(2-chlorophenyl)methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7-dimethylindazol-3-one;1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylpyrazolo[3,4-b]pyridin-3-one;1-[[2-(1-fluoroethoxy)phenyl]methyl]-6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2,7-dimethylindazol-3-one;6-[2-[(3R)-4-(2-hydroxyacetyl)-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[1-(4-methyl-2-pyridinyl)ethyl]indazol-3-one
CID 160721678
1-[[2-(difluoromethoxy)phenyl]methyl]-7-fluoro-6-[2-[(2R)-4-(2-hydroxyacetyl)-2-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methylindazol-3-one
CID 122621565

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one (CID 154488767) is 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one is Cn1c(=O)c2cc(F)c(Cl)nc2n1Cc1ccccc1OC(F)F.
What is the InChIKey of 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one?
The InChIKey is CHSBBUQFUAZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2/c1-21-14(23)9-6-10(17)12(16)20-13(9)22(21)7-8-4-2-3-5-11(8)24-15(18)19/h2-6,15H,7H2,1H3.
What are the key properties of 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one?
6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one has a molecular weight of 357.72 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[[2-(difluoromethoxy)phenyl]methyl]-5-fluoro-2-methylpyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 154488767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).