[4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate

C16H16N4O3 — CID 178094819

IUPAC[4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate
SMILESCc1cc2ccc(-c3cnn(COC(=O)CC=O)c3)nc2n1C
InChIInChI=1S/C16H16N4O3/c1-11-7-12-3-4-14(18-16(12)19(11)2)13-8-17-20(9-13)10-23-15(22)5-6-21/h3-4,6-9H,5,10H2,1-2H3
InChIKeyHXFJFXYYXYIKSP-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.83
Rot. Bonds5

About [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate

[4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate (PubChem CID 178094819) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate.

Molecular Properties

Compound Name[4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate
PubChem CID178094819
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name[4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate
SMILESCc1cc2ccc(-c3cnn(COC(=O)CC=O)c3)nc2n1C
InChIInChI=1S/C16H16N4O3/c1-11-7-12-3-4-14(18-16(12)19(11)2)13-8-17-20(9-13)10-23-15(22)5-6-21/h3-4,6-9H,5,10H2,1-2H3
InChIKeyHXFJFXYYXYIKSP-UHFFFAOYSA-N
XLogP1.83
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate?
The IUPAC name of [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate (CID 178094819) is [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate.
What is the SMILES notation for [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate?
The canonical SMILES for [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate is Cc1cc2ccc(-c3cnn(COC(=O)CC=O)c3)nc2n1C.
What is the InChIKey of [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate?
The InChIKey is HXFJFXYYXYIKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-11-7-12-3-4-14(18-16(12)19(11)2)13-8-17-20(9-13)10-23-15(22)5-6-21/h3-4,6-9H,5,10H2,1-2H3.
What are the key properties of [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate?
[4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate has a molecular weight of 312.33 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dimethylpyrrolo[2,3-b]pyridin-6-yl)pyrazol-1-yl]methyl 3-oxopropanoate is sourced from PubChem (CID 178094819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).