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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Related Compounds

2-(3-methyl-5-oxo-1-pyridazin-3-yl-4H-pyrazol-4-yl)acetic acid
CID 103293767
ethyl 3-[3-methyl-1-(3-methylphenyl)-5-oxo-4H-pyrazol-4-yl]propanoate
CID 61381066
4-(2-aminoethyl)-5-methyl-2-pyrimidin-2-yl-4H-pyrazol-3-one
CID 63973200
ethyl 3-[(4S)-3-methyl-5-oxo-1,4-dihydropyrazol-4-yl]propanoate
CID 98060061
ethyl 3-oxo-3-pyridazin-3-ylpropanoate
CID 21327997
ethyl 5-oxo-1-pyridin-2-yl-4H-pyrazole-4-carboxylate
CID 82994996
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628
ethyl 2-[propan-2-yl(pyridazin-3-yl)amino]acetate
CID 114998997
4-(3-aminopropyl)-2-(2-fluorophenyl)-5-methyl-4H-pyrazol-3-one
CID 63972425
ethyl 3-[1-[4-[4-(3-ethoxy-3-oxopropyl)-2,5-dioxoimidazolidin-1-yl]butyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 11712165
ethyl 3-[(2S,4R)-2-phenyl-1,3-dioxan-4-yl]propanoate
CID 53306704

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).