3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione

C18H17N5O3 — CID 10043525

IUPAC3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione
SMILESCn1nccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C18H17N5O3/c1-22-13(5-7-20-22)15-14(17(25)21-18(15)26)12-10-23(8-3-9-24)16-11(12)4-2-6-19-16/h2,4-7,10,24H,3,8-9H2,1H3,(H,21,25,26)
InChIKeyAUROPNOMEWLQEF-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.72
Rot. Bonds5

About 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione

3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione (PubChem CID 10043525) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione
PubChem CID10043525
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione
SMILESCn1nccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O
InChIInChI=1S/C18H17N5O3/c1-22-13(5-7-20-22)15-14(17(25)21-18(15)26)12-10-23(8-3-9-24)16-11(12)4-2-6-19-16/h2,4-7,10,24H,3,8-9H2,1H3,(H,21,25,26)
InChIKeyAUROPNOMEWLQEF-UHFFFAOYSA-N
XLogP0.72
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.72
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-(2-methylpyrazol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione (CID 10043525) is 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione is Cn1nccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O.
What is the InChIKey of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione?
The InChIKey is AUROPNOMEWLQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-22-13(5-7-20-22)15-14(17(25)21-18(15)26)12-10-23(8-3-9-24)16-11(12)4-2-6-19-16/h2,4-7,10,24H,3,8-9H2,1H3,(H,21,25,26).
What are the key properties of 3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione?
3-[1-(3-hydroxypropyl)pyrrolo[2,3-b]pyridin-3-yl]-4-(2-methylpyrazol-3-yl)pyrrole-2,5-dione has a molecular weight of 351.37 g/mol, XLogP of 0.72, 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-(2-methylpyrazol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 10043525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).