4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile

C19H16N6O2 — CID 10406215

IUPAC4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile
SMILESCn1ccc(C2=C(c3cn(CCCC#N)c4ncccc34)C(=O)NC2=O)n1
InChIInChI=1S/C19H16N6O2/c1-24-10-6-14(23-24)16-15(18(26)22-19(16)27)13-11-25(9-3-2-7-20)17-12(13)5-4-8-21-17/h4-6,8,10-11H,2-3,9H2,1H3,(H,22,26,27)
InChIKeyYJSXESZOBSZAMI-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.64
Rot. Bonds5

About 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile

4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile (PubChem CID 10406215) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile
PubChem CID10406215
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC Name4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile
SMILESCn1ccc(C2=C(c3cn(CCCC#N)c4ncccc34)C(=O)NC2=O)n1
InChIInChI=1S/C19H16N6O2/c1-24-10-6-14(23-24)16-15(18(26)22-19(16)27)13-11-25(9-3-2-7-20)17-12(13)5-4-8-21-17/h4-6,8,10-11H,2-3,9H2,1H3,(H,22,26,27)
InChIKeyYJSXESZOBSZAMI-UHFFFAOYSA-N
XLogP1.64
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile?
The IUPAC name of 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile (CID 10406215) is 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile?
The canonical SMILES for 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile is Cn1ccc(C2=C(c3cn(CCCC#N)c4ncccc34)C(=O)NC2=O)n1.
What is the InChIKey of 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile?
The InChIKey is YJSXESZOBSZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-24-10-6-14(23-24)16-15(18(26)22-19(16)27)13-11-25(9-3-2-7-20)17-12(13)5-4-8-21-17/h4-6,8,10-11H,2-3,9H2,1H3,(H,22,26,27).
What are the key properties of 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile?
4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile has a molecular weight of 360.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(1-methylpyrazol-3-yl)-2,5-dioxopyrrol-3-yl]pyrrolo[2,3-b]pyridin-1-yl]butanenitrile is sourced from PubChem (CID 10406215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).