1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid

C16H16N4O2 — CID 162665026

IUPAC1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCCC1
InChIInChI=1S/C16H16N4O2/c17-9-12-8-13(20-10-14(16(21)22)18-11-20)4-5-15(12)19-6-2-1-3-7-19/h4-5,8,10-11H,1-3,6-7H2,(H,21,22)
InChIKeyQZFOWNSYWRDTFA-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.43
Rot. Bonds3

About 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid

1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid (PubChem CID 162665026) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid
PubChem CID162665026
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid
SMILESN#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCCC1
InChIInChI=1S/C16H16N4O2/c17-9-12-8-13(20-10-14(16(21)22)18-11-20)4-5-15(12)19-6-2-1-3-7-19/h4-5,8,10-11H,1-3,6-7H2,(H,21,22)
InChIKeyQZFOWNSYWRDTFA-UHFFFAOYSA-N
XLogP2.43
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid (CID 162665026) is 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid is N#Cc1cc(-n2cnc(C(=O)O)c2)ccc1N1CCCCC1.
What is the InChIKey of 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid?
The InChIKey is QZFOWNSYWRDTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c17-9-12-8-13(20-10-14(16(21)22)18-11-20)4-5-15(12)19-6-2-1-3-7-19/h4-5,8,10-11H,1-3,6-7H2,(H,21,22).
What are the key properties of 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid?
1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-piperidin-1-ylphenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 162665026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).