ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate

C13H16N4O3 — CID 103293771

IUPACethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)CCC1C(=O)N(c2cccnn2)N=C1C
InChIInChI=1S/C13H16N4O3/c1-3-20-12(18)7-6-10-9(2)16-17(13(10)19)11-5-4-8-14-15-11/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyMQITVGGIVIBMSB-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.16
Rot. Bonds5

About ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate

ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate (PubChem CID 103293771) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate
PubChem CID103293771
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Nameethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate
SMILESCCOC(=O)CCC1C(=O)N(c2cccnn2)N=C1C
InChIInChI=1S/C13H16N4O3/c1-3-20-12(18)7-6-10-9(2)16-17(13(10)19)11-5-4-8-14-15-11/h4-5,8,10H,3,6-7H2,1-2H3
InChIKeyMQITVGGIVIBMSB-UHFFFAOYSA-N
XLogP1.16
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate?
The IUPAC name of ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate (CID 103293771) is ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate?
The canonical SMILES for ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate is CCOC(=O)CCC1C(=O)N(c2cccnn2)N=C1C.
What is the InChIKey of ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate?
The InChIKey is MQITVGGIVIBMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-3-20-12(18)7-6-10-9(2)16-17(13(10)19)11-5-4-8-14-15-11/h4-5,8,10H,3,6-7H2,1-2H3.
What are the key properties of ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate?
ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate has a molecular weight of 276.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)propanoate is sourced from PubChem (CID 103293771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).