ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate

C19H20N4O4 — CID 165393057

IUPACethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate
SMILESC=Cc1nn(CC(=O)OCC)c2cnn(Cc3ccc(OC)cc3)c(=O)c12
InChIInChI=1S/C19H20N4O4/c1-4-15-18-16(22(21-15)12-17(24)27-5-2)10-20-23(19(18)25)11-13-6-8-14(26-3)9-7-13/h4,6-10H,1,5,11-12H2,2-3H3
InChIKeyUJWCHTOPDBGUCB-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.86
Rot. Bonds7

About ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate

ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate (PubChem CID 165393057) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate
PubChem CID165393057
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nameethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate
SMILESC=Cc1nn(CC(=O)OCC)c2cnn(Cc3ccc(OC)cc3)c(=O)c12
InChIInChI=1S/C19H20N4O4/c1-4-15-18-16(22(21-15)12-17(24)27-5-2)10-20-23(19(18)25)11-13-6-8-14(26-3)9-7-13/h4,6-10H,1,5,11-12H2,2-3H3
InChIKeyUJWCHTOPDBGUCB-UHFFFAOYSA-N
XLogP1.86
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate with MolForge

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Related Compounds

5-ethenyl-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 165393026
ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444
10-[(4-methoxyphenyl)methyl]-4-methyl-7-prop-2-enyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 16670164
ethyl 2-(4,6-dimethyl-5,7-dioxopyrazolo[4,5-d]pyrimidin-1-yl)acetate
CID 70943290
ethyl 2-(2,4-dimethyl-7-oxothieno[2,3-d]pyridazin-6-yl)acetate;1-methoxy-4-(2-methylpropyl)benzene;propane
CID 168979978
(4-methoxyphenyl)methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 139504834
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
ethyl 2-(4-chloro-5-methylpyrazol-1-yl)acetate
CID 59813966
ethyl 3-[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]iminobutanoate
CID 172783189
5-(dimethylamino)-4-(1-hydroxyethyl)-2-[(4-methoxyphenyl)methyl]pyridazin-3-one
CID 174354466
ethyl 2-(4-methyl-6-oxopyridazin-1-yl)acetate
CID 77231410
3-bromo-5-[(4-methoxyphenyl)methyl]-2H-pyrazolo[3,4-d]pyridazin-4-one
CID 165392556

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate (CID 165393057) is ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate is C=Cc1nn(CC(=O)OCC)c2cnn(Cc3ccc(OC)cc3)c(=O)c12.
What is the InChIKey of ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate?
The InChIKey is UJWCHTOPDBGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-4-15-18-16(22(21-15)12-17(24)27-5-2)10-20-23(19(18)25)11-13-6-8-14(26-3)9-7-13/h4,6-10H,1,5,11-12H2,2-3H3.
What are the key properties of ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate?
ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate has a molecular weight of 368.39 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-ethenyl-5-[(4-methoxyphenyl)methyl]-4-oxopyrazolo[3,4-d]pyridazin-1-yl]acetate is sourced from PubChem (CID 165393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).