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

C20H16N2O4 — CID 135564011

IUPACmethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
InChIInChI=1S/C20H16N2O4/c1-12-16(20(25)26-2)17(13-8-4-3-5-9-13)22-19(24)15-11-7-6-10-14(15)18(23)21(12)22/h3-11,17H,1-2H3
InChIKeyRPEANJCCRVWIGH-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.17
Rot. Bonds2

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

methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 135564011) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID135564011
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namemethyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1
InChIInChI=1S/C20H16N2O4/c1-12-16(20(25)26-2)17(13-8-4-3-5-9-13)22-19(24)15-11-7-6-10-14(15)18(23)21(12)22/h3-11,17H,1-2H3
InChIKeyRPEANJCCRVWIGH-UHFFFAOYSA-N
XLogP2.17
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

octyl 3-(1,4-dioxo-3,4-dihydrophthalazin-2(1H)-yl)propanoate
CID 1904145
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
ethyl (3R)-1-benzoyl-2-benzyl-3-cyclohexyl-3H-pyrazole-4-carboxylate
CID 102499443
Dimethyl rel-(2r,5s)-2-phenyl-1-phthalimido-5-(e)-styryl-2,5-dihydro-1h-pyrrole-3,4-dicarboxylate
CID 129759700

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 135564011) is methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is COC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is RPEANJCCRVWIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-12-16(20(25)26-2)17(13-8-4-3-5-9-13)22-19(24)15-11-7-6-10-14(15)18(23)21(12)22/h3-11,17H,1-2H3.
What are the key properties of methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5,10-dioxo-1-phenyl-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 135564011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).