methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

C50H39Cl2N15O11 — CID 159996380

IUPACmethyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3ccnc3)nn1)OCO2.COC(=O)c1cccc(Cl)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H14ClN5O3.C17H13N5O5.C16H12ClN5O3/c1-10-7-11(18)8-12(17(25)26-2)15(10)20-16(24)13-3-4-14(22-21-13)23-6-5-19-9-23;1-25-17(24)10-6-13-14(27-9-26-13)7-12(10)19-16(23)11-2-3-15(21-20-11)22-5-4-18-8-22;1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22/h3-9H,1-2H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-9H,1H3,(H,19,23)
InChIKeyOHPAWGJSGNEJOM-UHFFFAOYSA-N
MW1096.86 g/mol
LogP6.45
Rot. Bonds12

About methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate

methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (PubChem CID 159996380) has the molecular formula C50H39Cl2N15O11 and a molecular weight of 1096.86 g/mol. Its IUPAC name is methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
PubChem CID159996380
Molecular FormulaC50H39Cl2N15O11
Molecular Weight1096.86 g/mol
Exact Mass1095.23
IUPAC Namemethyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(Cl)cc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3ccnc3)nn1)OCO2.COC(=O)c1cccc(Cl)c1NC(=O)c1ccc(-n2ccnc2)nn1
InChIInChI=1S/C17H14ClN5O3.C17H13N5O5.C16H12ClN5O3/c1-10-7-11(18)8-12(17(25)26-2)15(10)20-16(24)13-3-4-14(22-21-13)23-6-5-19-9-23;1-25-17(24)10-6-13-14(27-9-26-13)7-12(10)19-16(23)11-2-3-15(21-20-11)22-5-4-18-8-22;1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22/h3-9H,1-2H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-9H,1H3,(H,19,23)
InChIKeyOHPAWGJSGNEJOM-UHFFFAOYSA-N
XLogP6.45
TPSA315.46 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.86
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate with MolForge

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Related Compounds

4-[2-[4-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752058
5-[2-[4-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013244
4-[4-[4-Carboxy-3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 167013364
5-[2-[4-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-4-chloro-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013600
4-[4-[4-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 167013347
N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 159890544
N-(2-carbamoyl-4,5-dichlorophenyl)-6-imidazol-1-ylpyridazine-3-carboxamide;2,2-difluoro-6-(6-imidazol-1-ylpyridazin-3-yl)-[1,3]dioxolo[4,5-g][3,1]benzoxazin-8-one;2-(6-imidazol-1-ylpyridazin-3-yl)-7,8-dihydro-[1,4]dioxino[2,3-g][3,1]benzoxazin-4-one;2-(6-imidazol-1-ylpyridazin-3-yl)-6-(trifluoromethyl)pyrido[3,2-d][1,3]oxazin-4-one;methyl 4-fluoro-5-hydroxy-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(5-imidazol-1-ylpyridine-2-carbonyl)amino]benzoate
CID 161022729
Methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
CID 156578836
Methyl 2-chloro-4-fluoro-6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3-chloro-6-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate
CID 160117525
Methyl 5-chloro-4-[4-[2-chloro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenoxy]butoxy]-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 167013372
5-[2-[4-Carboxy-2-methoxy-5-[(6-pyrrol-1-ylpyridazine-3-carbonyl)amino]phenoxy]ethyl]-4-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013398
4-[2-[4-Carboxy-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-2-methoxyphenoxy]ethyl]-5-chloro-2-(2,3-dihydrotetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 167013592

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate (CID 159996380) is methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(Cl)cc(C)c1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc2c(cc1NC(=O)c1ccc(-n3ccnc3)nn1)OCO2.COC(=O)c1cccc(Cl)c1NC(=O)c1ccc(-n2ccnc2)nn1.
What is the InChIKey of methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
The InChIKey is OHPAWGJSGNEJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O3.C17H13N5O5.C16H12ClN5O3/c1-10-7-11(18)8-12(17(25)26-2)15(10)20-16(24)13-3-4-14(22-21-13)23-6-5-19-9-23;1-25-17(24)10-6-13-14(27-9-26-13)7-12(10)19-16(23)11-2-3-15(21-20-11)22-5-4-18-8-22;1-25-16(24)10-3-2-4-11(17)14(10)19-15(23)12-5-6-13(21-20-12)22-8-7-18-9-22/h3-9H,1-2H3,(H,20,24);2-8H,9H2,1H3,(H,19,23);2-9H,1H3,(H,19,23).
What are the key properties of methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate?
methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate has a molecular weight of 1096.86 g/mol, XLogP of 6.45, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-3-methylbenzoate;methyl 6-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 159996380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).