3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C19H14FN5O2 — CID 126642356

IUPAC3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(CCO)n2)c2c(n1)CNC2=O
InChIInChI=1S/C19H14FN5O2/c20-13-3-1-2-11(9-21)17(13)14-8-16(18-15(23-14)10-22-19(18)27)25-6-4-12(24-25)5-7-26/h1-4,6,8,26H,5,7,10H2,(H,22,27)
InChIKeySMCIQHAIMKAVBS-UHFFFAOYSA-N
MW363.35 g/mol
LogP1.72
Rot. Bonds4

About 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642356) has the molecular formula C19H14FN5O2 and a molecular weight of 363.35 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642356
Molecular FormulaC19H14FN5O2
Molecular Weight363.35 g/mol
Exact Mass363.11
IUPAC Name3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(CCO)n2)c2c(n1)CNC2=O
InChIInChI=1S/C19H14FN5O2/c20-13-3-1-2-11(9-21)17(13)14-8-16(18-15(23-14)10-22-19(18)27)25-6-4-12(24-25)5-7-26/h1-4,6,8,26H,5,7,10H2,(H,22,27)
InChIKeySMCIQHAIMKAVBS-UHFFFAOYSA-N
XLogP1.72
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642356) is 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(CCO)n2)c2c(n1)CNC2=O.
What is the InChIKey of 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is SMCIQHAIMKAVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O2/c20-13-3-1-2-11(9-21)17(13)14-8-16(18-15(23-14)10-22-19(18)27)25-6-4-12(24-25)5-7-26/h1-4,6,8,26H,5,7,10H2,(H,22,27).
What are the key properties of 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 363.35 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-(2-hydroxyethyl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).