lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate

C49H40LiN15O9 — CID 159498123

IUPAClithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)[O-])c1.[Li+]
InChIInChI=1S/C17H15N5O3.2C16H13N5O3.Li/c1-11-3-4-13(12(9-11)17(24)25-2)19-16(23)14-5-6-15(21-20-14)22-8-7-18-10-22;2*1-10-2-3-12(11(8-10)16(23)24)18-15(22)13-4-5-14(20-19-13)21-7-6-17-9-21;/h3-10H,1-2H3,(H,19,23);2*2-9H,1H3,(H,18,22)(H,23,24);/q;;;+1/p-1
InChIKeyLZANTCULQYVVGR-UHFFFAOYSA-M
MW989.90 g/mol
LogP1.52
Rot. Bonds12

About lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate

lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate (PubChem CID 159498123) has the molecular formula C49H40LiN15O9 and a molecular weight of 989.90 g/mol. Its IUPAC name is lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate.

Molecular Properties

Compound Namelithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
PubChem CID159498123
Molecular FormulaC49H40LiN15O9
Molecular Weight989.90 g/mol
Exact Mass989.33
IUPAC Namelithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
SMILESCOC(=O)c1cc(C)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)[O-])c1.[Li+]
InChIInChI=1S/C17H15N5O3.2C16H13N5O3.Li/c1-11-3-4-13(12(9-11)17(24)25-2)19-16(23)14-5-6-15(21-20-14)22-8-7-18-10-22;2*1-10-2-3-12(11(8-10)16(23)24)18-15(22)13-4-5-14(20-19-13)21-7-6-17-9-21;/h3-10H,1-2H3,(H,19,23);2*2-9H,1H3,(H,18,22)(H,23,24);/q;;;+1/p-1
InChIKeyLZANTCULQYVVGR-UHFFFAOYSA-M
XLogP1.52
TPSA321.83 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500989.90
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

lithium 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate
CID 139434655
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-[3-[3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]benzoic acid
CID 167013362
methyl 3-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]pyridine-4-carboxylate
CID 156578747
2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-(trifluoromethyl)benzoic acid
CID 139444181
methyl 4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578854
5-fluoro-4-[3-[2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxycarbonylphenyl]propyl]-2-(tetrazolo[1,5-b]pyridazine-6-carbonylamino)benzoic acid
CID 162752389
methyl 5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4-methoxybenzoate
CID 139434633
4-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methoxybenzoic acid
CID 156578791
N-(3,5-dimethylphenyl)-6-imidazol-1-ylpyridazine-3-carboxamide
CID 121114061
4-[2-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]ethyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013408
methyl 3-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate
CID 156578941
4-[3-[4-carboxy-2-fluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]phenyl]-2-methylpropyl]-5-fluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoic acid
CID 167013439

Frequently Asked Questions

What is the IUPAC name of lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
The IUPAC name of lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate (CID 159498123) is lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate.
What is the SMILES notation for lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
The canonical SMILES for lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate is COC(=O)c1cc(C)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)O)c1.Cc1ccc(NC(=O)c2ccc(-n3ccnc3)nn2)c(C(=O)[O-])c1.[Li+].
What is the InChIKey of lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
The InChIKey is LZANTCULQYVVGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15N5O3.2C16H13N5O3.Li/c1-11-3-4-13(12(9-11)17(24)25-2)19-16(23)14-5-6-15(21-20-14)22-8-7-18-10-22;2*1-10-2-3-12(11(8-10)16(23)24)18-15(22)13-4-5-14(20-19-13)21-7-6-17-9-21;/h3-10H,1-2H3,(H,19,23);2*2-9H,1H3,(H,18,22)(H,23,24);/q;;;+1/p-1.
What are the key properties of lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate?
lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate has a molecular weight of 989.90 g/mol, XLogP of 1.52, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate;2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoic acid;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-5-methylbenzoate is sourced from PubChem (CID 159498123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).