methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate

C15H14N4O3 — CID 45272103

IUPACmethyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1[nH][nH]c(=O)c1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C15H14N4O3/c1-22-13(20)5-4-12-11(15(21)19-18-12)7-9-8-17-14-10(9)3-2-6-16-14/h2-3,6-8H,4-5H2,1H3,(H2,18,19,21)/b9-7+
InChIKeyOUYBLCFEYFXTKI-VQHVLOKHSA-N
MW298.30 g/mol
LogP1.46
Rot. Bonds4

About methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate

methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate (PubChem CID 45272103) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate
PubChem CID45272103
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namemethyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1[nH][nH]c(=O)c1/C=C1\C=Nc2ncccc21
InChIInChI=1S/C15H14N4O3/c1-22-13(20)5-4-12-11(15(21)19-18-12)7-9-8-17-14-10(9)3-2-6-16-14/h2-3,6-8H,4-5H2,1H3,(H2,18,19,21)/b9-7+
InChIKeyOUYBLCFEYFXTKI-VQHVLOKHSA-N
XLogP1.46
TPSA100.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate?
The IUPAC name of methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate (CID 45272103) is methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate is COC(=O)CCc1[nH][nH]c(=O)c1/C=C1\C=Nc2ncccc21.
What is the InChIKey of methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate?
The InChIKey is OUYBLCFEYFXTKI-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-22-13(20)5-4-12-11(15(21)19-18-12)7-9-8-17-14-10(9)3-2-6-16-14/h2-3,6-8H,4-5H2,1H3,(H2,18,19,21)/b9-7+.
What are the key properties of methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate?
methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate has a molecular weight of 298.30 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-oxo-4-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]-1,2-dihydropyrazol-3-yl]propanoate is sourced from PubChem (CID 45272103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).