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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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).