2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid

C14H12N4O2 — CID 106897309

IUPAC2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1Cc1cccnn1
InChIInChI=1S/C14H12N4O2/c1-9-16-12-6-2-5-11(14(19)20)13(12)18(9)8-10-4-3-7-15-17-10/h2-7H,8H2,1H3,(H,19,20)
InChIKeyJJJFLYCKNYDPRB-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.88
Rot. Bonds3

About 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid

2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid (PubChem CID 106897309) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
PubChem CID106897309
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
SMILESCc1nc2cccc(C(=O)O)c2n1Cc1cccnn1
InChIInChI=1S/C14H12N4O2/c1-9-16-12-6-2-5-11(14(19)20)13(12)18(9)8-10-4-3-7-15-17-10/h2-7H,8H2,1H3,(H,19,20)
InChIKeyJJJFLYCKNYDPRB-UHFFFAOYSA-N
XLogP1.88
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 106897308
2-methyl-3-[(6-methyl-2-pyridinyl)methyl]benzimidazole-4-carboxylic acid
CID 115933267
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
3-(furan-2-ylmethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577090
2-methyl-3-[2-(methylamino)-2-oxoethyl]benzimidazole-4-carboxylic acid
CID 112577140
2-methyl-3-(2-methylsulfanylethyl)benzimidazole-4-carboxylic acid
CID 112577314
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(2-cyclopropylethyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577362
2-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]benzimidazole-4-carboxylic acid
CID 106106057
2-methyl-3-[2-(1,3-thiazol-2-yl)ethyl]benzimidazole-4-carboxylic acid
CID 115933345
2-methyl-3-(2-thiomorpholin-4-ylethyl)benzimidazole-4-carboxylic acid
CID 106326675
3-[2-[cyclopropyl(methyl)amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 115933325

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid (CID 106897309) is 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid is Cc1nc2cccc(C(=O)O)c2n1Cc1cccnn1.
What is the InChIKey of 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid?
The InChIKey is JJJFLYCKNYDPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-9-16-12-6-2-5-11(14(19)20)13(12)18(9)8-10-4-3-7-15-17-10/h2-7H,8H2,1H3,(H,19,20).
What are the key properties of 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid?
2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid has a molecular weight of 268.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyridazin-3-ylmethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 106897309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).