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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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).