ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate

C21H18N2O4 — CID 135393818

IUPACethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
InChIInChI=1S/C21H18N2O4/c1-3-27-21(26)17-13(2)22-19(24)15-11-7-8-12-16(15)20(25)23(22)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3
InChIKeyAJSOWRYAIWXHSX-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.56
Rot. Bonds3

About ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate

ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 135393818) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID135393818
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Nameethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
InChIInChI=1S/C21H18N2O4/c1-3-27-21(26)17-13(2)22-19(24)15-11-7-8-12-16(15)20(25)23(22)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3
InChIKeyAJSOWRYAIWXHSX-UHFFFAOYSA-N
XLogP2.56
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

hexyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 660956
octyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 1904145
cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 651260
Ethyl 1,6,11-trioxo-2,3,4,13-tetrahydroindazolo[1,2-b]phthalazine-13-carboxylate
CID 122192568
Ethyl 3-amino-5,10-dihydro-1-(4-trifluoromethylphenyl)-5,10-dioxo-1h-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 129832408
ethyl 3-amino-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 101542067
ethyl 3-amino-1-(4-methylphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 102523889
3-Methylbut-2-enyl 3-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanoate
CID 5272869
ethyl 3-amino-1-(4-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 24950974
2-Acetyl-3-methyl-1-phenyl-1h-pyrazolo[1,2-b]phthalazine-5,10-dione
CID 101521948
ethyl 3-amino-1-(3-chlorophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 102309909
ethyl 3-amino-1-(4-bromophenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 102309910

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 135393818) is ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1.
What is the InChIKey of ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is AJSOWRYAIWXHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-3-27-21(26)17-13(2)22-19(24)15-11-7-8-12-16(15)20(25)23(22)18(17)14-9-5-4-6-10-14/h4-12,18H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 135393818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).