methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate

C21H30N2O4Si — CID 102108293

IUPACmethyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N2C(=O)CCN2C(c2ccccc2)C1
InChIInChI=1S/C21H30N2O4Si/c1-21(2,3)28(5,6)27-19-16(20(25)26-4)14-17(15-10-8-7-9-11-15)22-13-12-18(24)23(19)22/h7-11,17H,12-14H2,1-6H3
InChIKeyIVLXVJLJBWLTHU-UHFFFAOYSA-N
MW402.57 g/mol
LogP3.99
Rot. Bonds4

About methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate

methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate (PubChem CID 102108293) has the molecular formula C21H30N2O4Si and a molecular weight of 402.57 g/mol. Its IUPAC name is methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate
PubChem CID102108293
Molecular FormulaC21H30N2O4Si
Molecular Weight402.57 g/mol
Exact Mass402.20
IUPAC Namemethyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N2C(=O)CCN2C(c2ccccc2)C1
InChIInChI=1S/C21H30N2O4Si/c1-21(2,3)28(5,6)27-19-16(20(25)26-4)14-17(15-10-8-7-9-11-15)22-13-12-18(24)23(19)22/h7-11,17H,12-14H2,1-6H3
InChIKeyIVLXVJLJBWLTHU-UHFFFAOYSA-N
XLogP3.99
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.57
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2E)-2-[(1S,7R)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate;methyl (2E)-2-[(1R,7S)-1-(4-bromophenyl)-5-oxo-7-phenyl-1,2,6,7-tetrahydropyrazolo[1,2-a]pyrazol-3-ylidene]-2-[tert-butyl(dimethyl)silyl]oxyacetate
CID 139121790
dimethyl 5-cyclohexylimino-3-oxo-8-phenyl-2,8-dihydro-1H-pyrazolo[1,2-a]pyridazine-6,7-dicarboxylate
CID 102508783
methyl (3aR,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 91058414
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
methyl (1R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-8-azabicyclo[3.2.1]octa-2,6-diene-2-carboxylate
CID 102381973
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825
2-methoxy-2-methyl-1-(2-phenylpyrrolidin-1-yl)propan-1-one
CID 103029058
methyl 5-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-2-phenyl-2,4-dihydropyrimidine-6-carboxylate
CID 102223693
methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
methyl 4-[tert-butyl(dimethyl)silyl]oxy-3-phenoxybenzoate
CID 10760874
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315

Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate?
The IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate (CID 102108293) is methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate.
What is the SMILES notation for methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate?
The canonical SMILES for methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)N2C(=O)CCN2C(c2ccccc2)C1.
What is the InChIKey of methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate?
The InChIKey is IVLXVJLJBWLTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4Si/c1-21(2,3)28(5,6)27-19-16(20(25)26-4)14-17(15-10-8-7-9-11-15)22-13-12-18(24)23(19)22/h7-11,17H,12-14H2,1-6H3.
What are the key properties of methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate?
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate has a molecular weight of 402.57 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxo-8-phenyl-1,2,7,8-tetrahydropyrazolo[1,2-a]pyridazine-6-carboxylate is sourced from PubChem (CID 102108293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).