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

C21H20N4O4 — CID 16846997

IUPACmethyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C(C)C)c3cnn(-c4ccccc4)c3c2=O)o1
InChIInChI=1S/C21H20N4O4/c1-13(2)18-16-11-22-25(14-7-5-4-6-8-14)19(16)20(26)24(23-18)12-15-9-10-17(29-15)21(27)28-3/h4-11,13H,12H2,1-3H3
InChIKeyDFWYSXRFLSMBOI-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.13
Rot. Bonds5

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

methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate (PubChem CID 16846997) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate
PubChem CID16846997
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Namemethyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(C(C)C)c3cnn(-c4ccccc4)c3c2=O)o1
InChIInChI=1S/C21H20N4O4/c1-13(2)18-16-11-22-25(14-7-5-4-6-8-14)19(16)20(26)24(23-18)12-15-9-10-17(29-15)21(27)28-3/h4-11,13H,12H2,1-3H3
InChIKeyDFWYSXRFLSMBOI-UHFFFAOYSA-N
XLogP3.13
TPSA92.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 5-[[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]methyl]furan-2-carboxylate
CID 16847342
6-[(4-bromophenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847026
6-[(3-methylphenyl)methyl]-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16846992
ethyl 2-[[2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetyl]amino]benzoate
CID 16846967
N-(3,4-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846958
N-naphthalen-1-yl-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846937
N-(2,5-dimethoxyphenyl)-2-(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)acetamide
CID 16846957
1-(4-fluorophenyl)-6-[(2-methylphenyl)methyl]-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847105
benzyl 2-[1-(3,4-dimethylphenyl)-7-oxo-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl]acetate
CID 16847348
6-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)-4-propan-2-ylpyrazolo[4,5-d]pyridazin-7-one
CID 16847219
methyl 5-[[1-(3,5-dimethylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]methyl]furan-2-carboxylate
CID 78812861
6-benzyl-4-methyl-1-phenylpyrazolo[4,5-d]pyridazin-7-one
CID 16846168

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate (CID 16846997) is methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(C(C)C)c3cnn(-c4ccccc4)c3c2=O)o1.
What is the InChIKey of methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate?
The InChIKey is DFWYSXRFLSMBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13(2)18-16-11-22-25(14-7-5-4-6-8-14)19(16)20(26)24(23-18)12-15-9-10-17(29-15)21(27)28-3/h4-11,13H,12H2,1-3H3.
What are the key properties of methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate?
methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7-oxo-1-phenyl-4-propan-2-ylpyrazolo[4,5-d]pyridazin-6-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 16846997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).