dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate

C23H27N3O5 — CID 102508783

IUPACdimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N2CCC(=O)N2/C1=N\C1CCCCC1
InChIInChI=1S/C23H27N3O5/c1-30-22(28)18-19(23(29)31-2)21(24-16-11-7-4-8-12-16)26-17(27)13-14-25(26)20(18)15-9-5-3-6-10-15/h3,5-6,9-10,16,20H,4,7-8,11-14H2,1-2H3/b24-21-
InChIKeyCIMXAYVZLFKJIQ-FLFQWRMESA-N
MW425.49 g/mol
LogP2.56
Rot. Bonds4

About dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate

dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate (PubChem CID 102508783) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate
PubChem CID102508783
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Namedimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccccc2)N2CCC(=O)N2/C1=N\C1CCCCC1
InChIInChI=1S/C23H27N3O5/c1-30-22(28)18-19(23(29)31-2)21(24-16-11-7-4-8-12-16)26-17(27)13-14-25(26)20(18)15-9-5-3-6-10-15/h3,5-6,9-10,16,20H,4,7-8,11-14H2,1-2H3/b24-21-
InChIKeyCIMXAYVZLFKJIQ-FLFQWRMESA-N
XLogP2.56
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate?
The IUPAC name of dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate (CID 102508783) is dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate?
The canonical SMILES for dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccccc2)N2CCC(=O)N2/C1=N\C1CCCCC1.
What is the InChIKey of dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate?
The InChIKey is CIMXAYVZLFKJIQ-FLFQWRMESA-N. The full InChI is InChI=1S/C23H27N3O5/c1-30-22(28)18-19(23(29)31-2)21(24-16-11-7-4-8-12-16)26-17(27)13-14-25(26)20(18)15-9-5-3-6-10-15/h3,5-6,9-10,16,20H,4,7-8,11-14H2,1-2H3/b24-21-.
What are the key properties of dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate?
dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate is sourced from PubChem (CID 102508783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).