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

C21H16Cl2N2O4 — CID 135564057

IUPACethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O4/c1-3-29-21(28)17-11(2)24-19(26)13-6-4-5-7-14(13)20(27)25(24)18(17)15-9-8-12(22)10-16(15)23/h4-10,18H,3H2,1-2H3
InChIKeyHWJIMDGIYKPBOG-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.87
Rot. Bonds3

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

ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (PubChem CID 135564057) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
PubChem CID135564057
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Nameethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
SMILESCCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N2O4/c1-3-29-21(28)17-11(2)24-19(26)13-6-4-5-7-14(13)20(27)25(24)18(17)15-9-8-12(22)10-16(15)23/h4-10,18H,3H2,1-2H3
InChIKeyHWJIMDGIYKPBOG-UHFFFAOYSA-N
XLogP3.87
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 3-amino-1-(2,6-dichloroquinolin-3-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 71519538
ethyl (6R)-3-cyclopropyl-6-(2,4-dichlorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651025
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 2764050
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl (4R)-4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 7318927
ethyl 4-(2,4-dichlorophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 4891181
ethyl (7R)-7-(2,4-dichlorophenyl)-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 1188675
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl 4-(2,4-dichlorophenyl)-2-propyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 17197993
ethyl (6R)-4-[(4-benzylpiperazin-1-yl)methyl]-6-(2,4-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138899
ethyl (4S)-4-(2,4-dichlorophenyl)-2-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
CID 135888600
ethyl 3-amino-1-(1-butylindol-2-yl)-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 132507838

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The IUPAC name of ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate (CID 135564057) is ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The canonical SMILES for ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is CCOC(=O)C1=C(C)n2c(=O)c3ccccc3c(=O)n2C1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
The InChIKey is HWJIMDGIYKPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-3-29-21(28)17-11(2)24-19(26)13-6-4-5-7-14(13)20(27)25(24)18(17)15-9-8-12(22)10-16(15)23/h4-10,18H,3H2,1-2H3.
What are the key properties of ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate?
ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate has a molecular weight of 431.28 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-dichlorophenyl)-3-methyl-5,10-dioxo-1H-pyrazolo[1,2-b]phthalazine-2-carboxylate is sourced from PubChem (CID 135564057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).