3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione

C21H21N5O3 — CID 10249873

IUPAC3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cc2n(n1)CCCC2
InChIInChI=1S/C21H21N5O3/c27-10-4-8-25-12-15(14-6-3-7-22-19(14)25)17-18(21(29)23-20(17)28)16-11-13-5-1-2-9-26(13)24-16/h3,6-7,11-12,27H,1-2,4-5,8-10H2,(H,23,28,29)
InChIKeyGTGYTABAMHEHMY-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.52
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione

3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione (PubChem CID 10249873) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione
PubChem CID10249873
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione
SMILESO=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cc2n(n1)CCCC2
InChIInChI=1S/C21H21N5O3/c27-10-4-8-25-12-15(14-6-3-7-22-19(14)25)17-18(21(29)23-20(17)28)16-11-13-5-1-2-9-26(13)24-16/h3,6-7,11-12,27H,1-2,4-5,8-10H2,(H,23,28,29)
InChIKeyGTGYTABAMHEHMY-UHFFFAOYSA-N
XLogP1.52
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione (CID 10249873) is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione is O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cc2n(n1)CCCC2.
What is the InChIKey of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione?
The InChIKey is GTGYTABAMHEHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-10-4-8-25-12-15(14-6-3-7-22-19(14)25)17-18(21(29)23-20(17)28)16-11-13-5-1-2-9-26(13)24-16/h3,6-7,11-12,27H,1-2,4-5,8-10H2,(H,23,28,29).
What are the key properties of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione has a molecular weight of 391.43 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10249873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).