methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine

C85H64ClF6N17O15S — CID 157283415

IUPACmethyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
SMILESC=NCS(=O)(=O)c1ccc(C)cc1.COC(=O)c1cccc(-c2cnco2)c1.COC(=O)c1cccc(C=O)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Cl)c1cccc(-c2cnco2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(-c2cnco2)c1.O=C(O)c1cccc(-c2cnco2)c1
InChIInChI=1S/C23H14F3N7O2.C13H9F3N6.C11H9NO3.C10H6ClNO2.C10H7NO3.C9H11NO2S.C9H8O3/c24-23(25,26)19-10-17(16-5-2-8-27-11-16)32-33(19)21-7-6-20(30-31-21)29-22(34)15-4-1-3-14(9-15)18-12-28-13-35-18;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-15-10;11-10(13)8-3-1-2-7(4-8)9-5-12-6-14-9;12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9;1-8-3-5-9(6-4-8)13(11,12)7-10-2;1-12-9(11)8-4-2-3-7(5-8)6-10/h1-13H,(H,29,30,34);1-7H,(H2,17,19);2-7H,1H3;1-6H;1-6H,(H,12,13);3-6H,2,7H2,1H3;2-6H,1H3
InChIKeyAZYDJMCVSRCGJL-UHFFFAOYSA-N
MW1745.06 g/mol
LogP16.58
Rot. Bonds18

About methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine

methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine (PubChem CID 157283415) has the molecular formula C85H64ClF6N17O15S and a molecular weight of 1745.06 g/mol. Its IUPAC name is methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine.

Molecular Properties

Compound Namemethyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
PubChem CID157283415
Molecular FormulaC85H64ClF6N17O15S
Molecular Weight1745.06 g/mol
Exact Mass1743.41
IUPAC Namemethyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
SMILESC=NCS(=O)(=O)c1ccc(C)cc1.COC(=O)c1cccc(-c2cnco2)c1.COC(=O)c1cccc(C=O)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Cl)c1cccc(-c2cnco2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(-c2cnco2)c1.O=C(O)c1cccc(-c2cnco2)c1
InChIInChI=1S/C23H14F3N7O2.C13H9F3N6.C11H9NO3.C10H6ClNO2.C10H7NO3.C9H11NO2S.C9H8O3/c24-23(25,26)19-10-17(16-5-2-8-27-11-16)32-33(19)21-7-6-20(30-31-21)29-22(34)15-4-1-3-14(9-15)18-12-28-13-35-18;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-15-10;11-10(13)8-3-1-2-7(4-8)9-5-12-6-14-9;12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9;1-8-3-5-9(6-4-8)13(11,12)7-10-2;1-12-9(11)8-4-2-3-7(5-8)6-10/h1-13H,(H,29,30,34);1-7H,(H2,17,19);2-7H,1H3;1-6H;1-6H,(H,12,13);3-6H,2,7H2,1H3;2-6H,1H3
InChIKeyAZYDJMCVSRCGJL-UHFFFAOYSA-N
XLogP16.58
TPSA442.76 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001745.06
LogP ≤ 516.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine with MolForge

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Related Compounds

3-acetylbenzoic acid;3-(2-methyl-1,3-oxazol-5-yl)benzoic acid;3-(2-methyl-1,3-oxazol-5-yl)benzoyl chloride;3-(2-methyl-1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine
CID 158194744

Frequently Asked Questions

What is the IUPAC name of methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
The IUPAC name of methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine (CID 157283415) is methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine.
What is the SMILES notation for methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
The canonical SMILES for methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine is C=NCS(=O)(=O)c1ccc(C)cc1.COC(=O)c1cccc(-c2cnco2)c1.COC(=O)c1cccc(C=O)c1.Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1.O=C(Cl)c1cccc(-c2cnco2)c1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nn1)c1cccc(-c2cnco2)c1.O=C(O)c1cccc(-c2cnco2)c1.
What is the InChIKey of methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
The InChIKey is AZYDJMCVSRCGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N7O2.C13H9F3N6.C11H9NO3.C10H6ClNO2.C10H7NO3.C9H11NO2S.C9H8O3/c24-23(25,26)19-10-17(16-5-2-8-27-11-16)32-33(19)21-7-6-20(30-31-21)29-22(34)15-4-1-3-14(9-15)18-12-28-13-35-18;14-13(15,16)10-6-9(8-2-1-5-18-7-8)21-22(10)12-4-3-11(17)19-20-12;1-14-11(13)9-4-2-3-8(5-9)10-6-12-7-15-10;11-10(13)8-3-1-2-7(4-8)9-5-12-6-14-9;12-10(13)8-3-1-2-7(4-8)9-5-11-6-14-9;1-8-3-5-9(6-4-8)13(11,12)7-10-2;1-12-9(11)8-4-2-3-7(5-8)6-10/h1-13H,(H,29,30,34);1-7H,(H2,17,19);2-7H,1H3;1-6H;1-6H,(H,12,13);3-6H,2,7H2,1H3;2-6H,1H3.
What are the key properties of methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine?
methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine has a molecular weight of 1745.06 g/mol, XLogP of 16.58, 18 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-formylbenzoate;methyl 3-(1,3-oxazol-5-yl)benzoate;N-[(4-methylphenyl)sulfonylmethyl]methanimine;3-(1,3-oxazol-5-yl)benzoic acid;3-(1,3-oxazol-5-yl)benzoyl chloride;3-(1,3-oxazol-5-yl)-N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-yl]benzamide;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridazin-3-amine is sourced from PubChem (CID 157283415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).