1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

C17H17N3O2 — CID 71012593

IUPAC1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CCC(C)(C(=O)O)C=C1n1cnc(-c2cccnc2)c1
InChIInChI=1S/C17H17N3O2/c1-12-5-6-17(2,16(21)22)8-15(12)20-10-14(19-11-20)13-4-3-7-18-9-13/h3-5,7-11H,6H2,1-2H3,(H,21,22)
InChIKeyNLXIZJOHVRNXDQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.23
Rot. Bonds3

About 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid

1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 71012593) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID71012593
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=CCC(C)(C(=O)O)C=C1n1cnc(-c2cccnc2)c1
InChIInChI=1S/C17H17N3O2/c1-12-5-6-17(2,16(21)22)8-15(12)20-10-14(19-11-20)13-4-3-7-18-9-13/h3-5,7-11H,6H2,1-2H3,(H,21,22)
InChIKeyNLXIZJOHVRNXDQ-UHFFFAOYSA-N
XLogP3.23
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

methyl 2-(4-pyridin-3-ylimidazol-1-yl)acetate
CID 86591825
3-(1-tritylimidazol-4-yl)pyridine
CID 90733826
3-[1-(3-nitrophenyl)imidazol-4-yl]pyridine
CID 174550966
4-(4-pyridin-3-ylimidazol-1-yl)butan-1-amine;trihydrochloride
CID 44604268
4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentanoic acid
CID 23511434
3-[1-(5-propan-2-yl-1H-pyrazol-4-yl)imidazol-4-yl]pyridine
CID 141285157
3-(1-butylimidazol-4-yl)pyridine
CID 58668046
3-[1-(2-chloroethyl)imidazol-4-yl]pyridine
CID 22715654
[(2-methyl-4-pyridin-3-ylimidazol-1-yl)amino]carbamic acid
CID 174738677
3-[1-(2,2-dimethoxyethyl)imidazol-4-yl]pyridine
CID 44604866
5-methyl-2-pyridin-3-ylpyridine-4-carbonyl chloride
CID 163503116
3-[1-(5-iodo-5-methylhexyl)imidazol-4-yl]pyridine
CID 139311770

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid (CID 71012593) is 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is CC1=CCC(C)(C(=O)O)C=C1n1cnc(-c2cccnc2)c1.
What is the InChIKey of 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is NLXIZJOHVRNXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12-5-6-17(2,16(21)22)8-15(12)20-10-14(19-11-20)13-4-3-7-18-9-13/h3-5,7-11H,6H2,1-2H3,(H,21,22).
What are the key properties of 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid?
1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3-(4-pyridin-3-ylimidazol-1-yl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 71012593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).