dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate

C17H18N2O5 — CID 14031226

IUPACdimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(C)C)c(C(=O)OC)c1=O
InChIInChI=1S/C17H18N2O5/c1-10(2)14-12(16(21)23-3)15(20)13(17(22)24-4)18-19(14)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyFIAOEXOVTHESLS-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.93
Rot. Bonds4

About dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate

dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate (PubChem CID 14031226) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
PubChem CID14031226
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namedimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)c(C(C)C)c(C(=O)OC)c1=O
InChIInChI=1S/C17H18N2O5/c1-10(2)14-12(16(21)23-3)15(20)13(17(22)24-4)18-19(14)11-8-6-5-7-9-11/h5-10H,1-4H3
InChIKeyFIAOEXOVTHESLS-UHFFFAOYSA-N
XLogP1.93
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 1-phenyl-5-propan-2-ylimidazole-4-carboxylate
CID 11776585
5-bromo-3-methoxycarbonyl-6-oxo-1-phenylpyridazin-4-olate
CID 51372770
dimethyl 5-(methoxymethyl)-1-phenylpyrazole-3,4-dicarboxylate
CID 15942029
dimethyl 6-ethyl-1-(4-iodophenyl)-4-oxopyridazine-3,5-dicarboxylate
CID 14031206
methyl 4-bromo-5-tert-butyl-1-phenylpyrazole-3-carboxylate
CID 53263021
methyl 4-oxo-1-phenyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazole-3-carboxylate
CID 56589821
methyl 5-amino-7-methyl-4-oxo-3-phenylthieno[3,4-d]pyridazine-1-carboxylate
CID 2814245
methyl 6-oxo-1-phenyl-4H-thieno[3,4-d]pyrazole-3-carboxylate
CID 57412371
5-methoxycarbonyl-3-oxo-2-phenyl-6-(trifluoromethyl)pyridazin-4-olate
CID 54719430
methyl 5-amino-3-methylsulfonyl-1-phenylpyrazole-4-carboxylate
CID 134094759
methyl 5-amino-3-(ethylamino)-1-phenylpyrazole-4-carboxylate
CID 102808113
dimethyl 3-(5-fluoronaphthalen-1-yl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389920

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate (CID 14031226) is dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate is COC(=O)c1nn(-c2ccccc2)c(C(C)C)c(C(=O)OC)c1=O.
What is the InChIKey of dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate?
The InChIKey is FIAOEXOVTHESLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-10(2)14-12(16(21)23-3)15(20)13(17(22)24-4)18-19(14)11-8-6-5-7-9-11/h5-10H,1-4H3.
What are the key properties of dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate?
dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-oxo-1-phenyl-6-propan-2-ylpyridazine-3,5-dicarboxylate is sourced from PubChem (CID 14031226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).