3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid

C18H14N4O2 — CID 118428160

IUPAC3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cccnc2)n(Cc2ccccc2C#N)c1C(=O)O
InChIInChI=1S/C18H14N4O2/c1-12-16(18(23)24)22(11-15-6-3-2-5-13(15)9-19)17(21-12)14-7-4-8-20-10-14/h2-8,10H,11H2,1H3,(H,23,24)
InChIKeyVMUAJKYBFCQKAY-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.87
Rot. Bonds4

About 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid

3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid (PubChem CID 118428160) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
PubChem CID118428160
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
SMILESCc1nc(-c2cccnc2)n(Cc2ccccc2C#N)c1C(=O)O
InChIInChI=1S/C18H14N4O2/c1-12-16(18(23)24)22(11-15-6-3-2-5-13(15)9-19)17(21-12)14-7-4-8-20-10-14/h2-8,10H,11H2,1H3,(H,23,24)
InChIKeyVMUAJKYBFCQKAY-UHFFFAOYSA-N
XLogP2.87
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Propyl-5-(4-pyridin-2-yl-piperazin-1-ylmethyl)-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3H-imidazole-4-carboxylic acid
CID 9915892
7-Oxo-16-pyrrol-1-yl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 19691078
8-ethynyl-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 21930927
1-[3-Cyano-4-(4-methylpiperidin-1-yl)phenyl]imidazole-4-carboxylic acid
CID 162657058
1-(3-Cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid
CID 162665026
Ethyl 2-methylimidazo[2,1-a]isoquinoline-3-carboxylate
CID 749132
1-[4-(4-Tert-butylphenyl)-3-cyanophenyl]imidazole-4-carboxylic acid
CID 162658532
Ethyl 2-(3-cyanophenyl)-5-methyl-3-(pyridin-4-ylmethoxy)imidazole-4-carboxylate
CID 162655297
2,7-Dimethylimidazo(1,2-a)pyridine-3-carboxylic acid
CID 2736254
2-ethyl-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 44311636
2,8-Dimethylimidazo[1,2-a]pyridine-3-carboxylic acid
CID 2736259
6-(Pyridin-2-yl)imidazo[1,2-a]pyridine-2-carboxylic acid
CID 44124941

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid?
The IUPAC name of 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid (CID 118428160) is 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid is Cc1nc(-c2cccnc2)n(Cc2ccccc2C#N)c1C(=O)O.
What is the InChIKey of 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid?
The InChIKey is VMUAJKYBFCQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-12-16(18(23)24)22(11-15-6-3-2-5-13(15)9-19)17(21-12)14-7-4-8-20-10-14/h2-8,10H,11H2,1H3,(H,23,24).
What are the key properties of 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid?
3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid has a molecular weight of 318.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanophenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid is sourced from PubChem (CID 118428160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).