2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile

C19H16N6O3 — CID 53327269

IUPAC2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC
InChIInChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3
InChIKeyGJYZEKGSGNPMLK-UHFFFAOYSA-N
MW376.38 g/mol
LogP2.04
Rot. Bonds5

About 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile

2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile (PubChem CID 53327269) has the molecular formula C19H16N6O3 and a molecular weight of 376.38 g/mol. Its IUPAC name is 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile
PubChem CID53327269
Molecular FormulaC19H16N6O3
Molecular Weight376.38 g/mol
Exact Mass376.13
IUPAC Name2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile
SMILESCOc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC
InChIInChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3
InChIKeyGJYZEKGSGNPMLK-UHFFFAOYSA-N
XLogP2.04
TPSA106.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile (CID 53327269) is 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile is COc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC.
What is the InChIKey of 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is GJYZEKGSGNPMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3/c1-27-17-7-12(8-21-18(17)28-2)15-4-3-14-16(23-15)11-25(19(14)26)13-9-22-24(10-13)6-5-20/h3-4,7-10H,6,11H2,1-2H3.
What are the key properties of 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile?
2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 376.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 53327269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).