ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate

C18H20N4O3 — CID 20888137

IUPACethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C18H20N4O3/c1-5-25-18(24)13(4)22-17(23)16-15(11(2)19-22)12(3)21(20-16)14-9-7-6-8-10-14/h6-10,13H,5H2,1-4H3
InChIKeyMFRWOFCDFYWGQM-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.32
Rot. Bonds4

About ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate

ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate (PubChem CID 20888137) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
PubChem CID20888137
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Nameethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
SMILESCCOC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C18H20N4O3/c1-5-25-18(24)13(4)22-17(23)16-15(11(2)19-22)12(3)21(20-16)14-9-7-6-8-10-14/h6-10,13H,5H2,1-4H3
InChIKeyMFRWOFCDFYWGQM-UHFFFAOYSA-N
XLogP2.32
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
(2R)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92505469
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
6-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-one
CID 46279373
(2S)-N-[(3-bromophenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691426
(2R)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-phenylpropyl)propanamide
CID 92505432
(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92505460
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 92691402
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691421
2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(furan-2-yl)ethyl]butanamide
CID 20919769
(2S)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 92691478
ethyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoate
CID 62085446

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate?
The IUPAC name of ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate (CID 20888137) is ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate.
What is the SMILES notation for ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate?
The canonical SMILES for ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate is CCOC(=O)C(C)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate?
The InChIKey is MFRWOFCDFYWGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-5-25-18(24)13(4)22-17(23)16-15(11(2)19-22)12(3)21(20-16)14-9-7-6-8-10-14/h6-10,13H,5H2,1-4H3.
What are the key properties of ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate?
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate has a molecular weight of 340.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate is sourced from PubChem (CID 20888137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).