2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

C20H17N5O3 — CID 88570842

IUPAC2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC#CCn1cc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1
InChIInChI=1S/C20H17N5O3/c1-4-7-24-11-14(10-22-24)25-12-17-15(20(25)26)5-6-16(23-17)13-8-18(27-2)19(28-3)21-9-13/h1,5-6,8-11H,7,12H2,2-3H3
InChIKeyUXCHQKTUBQWVTA-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.15
Rot. Bonds5

About 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 88570842) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID88570842
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESC#CCn1cc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1
InChIInChI=1S/C20H17N5O3/c1-4-7-24-11-14(10-22-24)25-12-17-15(20(25)26)5-6-16(23-17)13-8-18(27-2)19(28-3)21-9-13/h1,5-6,8-11H,7,12H2,2-3H3
InChIKeyUXCHQKTUBQWVTA-UHFFFAOYSA-N
XLogP2.15
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-(2-(5,6-dimethoxypyridin-3-yl)-5-oxo-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)-1H-pyrazol-1-yl)acetonitrile
CID 53327269
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280161
N-[(7S)-4-(5,6-dimethoxypyridine-3-carbonyl)-1-propan-2-yl-6,7-dihydro-5H-pyrazolo[4,3-b]pyridin-7-yl]-2-(trifluoromethoxy)benzamide
CID 134278122
5-[4-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]triazol-1-yl]pyrazolo[1,5-a]pyridine-3-carbaldehyde
CID 122189391
2-[4-[5-(5,6-Dimethoxy-3-pyridyl)-1-oxo-isoindolin-2-yl]pyrazol-1-yl]acetonitrile
CID 53327266
3-[4-[2-(5,6-dimethoxy-3-pyridinyl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrazol-1-yl]propanenitrile
CID 53327579
2-(5,6-dimethoxypyridin-3-yl)-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 53327629
N-[(5,6-dimethoxy-2-pyridinyl)methyl]-5'-methyl-5-(1-pyrrolidinyl)-2,3'-bipyridine-4-carboxamide
CID 58394291
6-(5,6-dimethoxy-3-pyridinyl)-4-methyl-2-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 66743362
2-(5,6-Dimethoxy-3-pyridinyl)-7,7-dimethyl-6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,4-b]pyridin-5-one
CID 66743443
2-(5,6-dimethoxy-3-pyridinyl)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68044823
6-[1-(2,2-difluoroethyl)pyrazol-4-yl]-2-(5,6-dimethoxypyridin-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 68044907

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 88570842) is 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is C#CCn1cc(N2Cc3nc(-c4cnc(OC)c(OC)c4)ccc3C2=O)cn1.
What is the InChIKey of 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UXCHQKTUBQWVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3/c1-4-7-24-11-14(10-22-24)25-12-17-15(20(25)26)5-6-16(23-17)13-8-18(27-2)19(28-3)21-9-13/h1,5-6,8-11H,7,12H2,2-3H3.
What are the key properties of 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 375.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethoxy-3-pyridinyl)-6-(1-prop-2-ynylpyrazol-4-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 88570842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).