methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate

C23H24N4O4 — CID 16847342

IUPACmethyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C(C)C)c3cnn(-c4ccc(C)c(C)c4)c3c2=O)o1
InChIInChI=1S/C23H24N4O4/c1-13(2)20-18-11-24-27(16-7-6-14(3)15(4)10-16)21(18)22(28)26(25-20)12-17-8-9-19(31-17)23(29)30-5/h6-11,13H,12H2,1-5H3
InChIKeyDFYGVBYULULCII-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.75
Rot. Bonds5

About methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate

methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate (PubChem CID 16847342) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
PubChem CID16847342
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Namemethyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C(C)C)c3cnn(-c4ccc(C)c(C)c4)c3c2=O)o1
InChIInChI=1S/C23H24N4O4/c1-13(2)20-18-11-24-27(16-7-6-14(3)15(4)10-16)21(18)22(28)26(25-20)12-17-8-9-19(31-17)23(29)30-5/h6-11,13H,12H2,1-5H3
InChIKeyDFYGVBYULULCII-UHFFFAOYSA-N
XLogP3.75
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate
CID 16846997
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(2-methoxyethyl)acetamide
CID 16847355
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
N-cyclopentyl-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847318
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-naphthalen-1-ylacetamide
CID 16847282
N-[(2-chlorophenyl)methyl]-2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16847370
2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]-N-(3-fluorophenyl)acetamide
CID 16847293
methyl 5-[[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]furan-2-carboxylate
CID 78812861
6-[(4-bromophenyl)methyl]-1-(3,4-dimethylphenyl)-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846911
1-(3,4-dimethylphenyl)-6-[(4-fluorophenyl)methyl]-4-methylpyrazolo[4,5-d]pyridazin-7-one
CID 16846861
6-[(3,4-dichlorophenyl)methyl]-1-(4-fluorophenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847145
6-[(3-methylphenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846992

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate (CID 16847342) is methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(C(C)C)c3cnn(-c4ccc(C)c(C)c4)c3c2=O)o1.
What is the InChIKey of methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate?
The InChIKey is DFYGVBYULULCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-13(2)20-18-11-24-27(16-7-6-14(3)15(4)10-16)21(18)22(28)26(25-20)12-17-8-9-19(31-17)23(29)30-5/h6-11,13H,12H2,1-5H3.
What are the key properties of methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate?
methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 16847342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).