3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid

C17H14Cl2N4O3 — CID 126685761

IUPAC3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid
SMILESCOc1cncc(-c2nc(C)c(C(=O)O)n2Cc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C17H14Cl2N4O3/c1-9-15(17(24)25)23(8-10-5-11(18)3-4-12(10)19)16(21-9)13-6-20-7-14(22-13)26-2/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyKRBUOYHOAMZQPB-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.71
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid

3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid (PubChem CID 126685761) has the molecular formula C17H14Cl2N4O3 and a molecular weight of 393.23 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid
PubChem CID126685761
Molecular FormulaC17H14Cl2N4O3
Molecular Weight393.23 g/mol
Exact Mass392.04
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid
SMILESCOc1cncc(-c2nc(C)c(C(=O)O)n2Cc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C17H14Cl2N4O3/c1-9-15(17(24)25)23(8-10-5-11(18)3-4-12(10)19)16(21-9)13-6-20-7-14(22-13)26-2/h3-7H,8H2,1-2H3,(H,24,25)
InChIKeyKRBUOYHOAMZQPB-UHFFFAOYSA-N
XLogP3.71
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-(5-methylsulfonyl-3-pyridinyl)imidazole-4-carboxylic acid
CID 118428185
3-[(2,5-dichlorophenyl)methyl]-5-methyl-2-quinolin-3-ylimidazole-4-carboxylic acid
CID 118416919
3-[(2,5-dichlorophenyl)methyl]-2-(5-methyl-3-pyridinyl)imidazole-4-carboxylic acid
CID 118416912
3-[(4-chloro-1-benzothiophen-3-yl)methyl]-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416759
3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416856
1-[(2,5-dichlorophenyl)methyl]-3-(4-methoxyphenyl)pyrazole-5-carboxylic acid
CID 91871347
1-[(2,5-dichlorophenyl)methyl]-6-methoxy-2-methylbenzimidazole
CID 90027577
1-[(2,4-dichlorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine-6-carboxylic acid
CID 22387929
3-[(2-chloro-5-methylphenyl)methyl]-2-(5-ethoxy-3-pyridinyl)-5-methyl-N-oxoimidazole-4-carboxamide
CID 134228956
1-[(2,5-dichlorophenyl)methyl]-6-oxopyridine-2-carbonyl chloride
CID 118093452
3-[(2-ethylphenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428157
3-[(2,5-dichlorophenyl)methyl]-2-(methoxymethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 154975226

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid (CID 126685761) is 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid is COc1cncc(-c2nc(C)c(C(=O)O)n2Cc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid?
The InChIKey is KRBUOYHOAMZQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N4O3/c1-9-15(17(24)25)23(8-10-5-11(18)3-4-12(10)19)16(21-9)13-6-20-7-14(22-13)26-2/h3-7H,8H2,1-2H3,(H,24,25).
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid?
3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid has a molecular weight of 393.23 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-2-(6-methoxypyrazin-2-yl)-5-methylimidazole-4-carboxylic acid is sourced from PubChem (CID 126685761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).