methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate

C21H18N2O5 — CID 135564043

IUPACmethyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C21H18N2O5/c1-12-17(21(26)28-3)18(13-8-10-14(27-2)11-9-13)23-20(25)16-7-5-4-6-15(16)19(24)22(12)23/h4-11,18H,1-3H3
InChIKeyGWSONWKPYXBFRT-UHFFFAOYSA-N
MW378.38 g/mol
LogP2.18
Rot. Bonds3

About methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate

methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 135564043) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID135564043
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namemethyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C21H18N2O5/c1-12-17(21(26)28-3)18(13-8-10-14(27-2)11-9-13)23-20(25)16-7-5-4-6-15(16)19(24)22(12)23/h4-11,18H,1-3H3
InChIKeyGWSONWKPYXBFRT-UHFFFAOYSA-N
XLogP2.18
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-1-(4-methoxyphenyl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 146036432
4-(2-acetyl-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazin-1-yl)benzonitrile
CID 102197951
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564057
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
methyl (6R)-6-(2-chlorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449334
methyl (2Z,5S)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248385
methyl (2Z,5R)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5441376
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl (3R)-3-(4-methoxyphenyl)-2-methylidene-5-phenyl-3H-furan-4-carboxylate
CID 134951212

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 135564043) is methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is COC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(OC)cc1.
What is the InChIKey of methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is GWSONWKPYXBFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-12-17(21(26)28-3)18(13-8-10-14(27-2)11-9-13)23-20(25)16-7-5-4-6-15(16)19(24)22(12)23/h4-11,18H,1-3H3.
What are the key properties of methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-methoxyphenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 135564043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).