4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid

C19H25N3O3 — CID 141117587

IUPAC4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid
SMILESCCCCCC1CCC(c2nc(-c3ccnc(C(=O)O)c3)no2)CC1
InChIInChI=1S/C19H25N3O3/c1-2-3-4-5-13-6-8-14(9-7-13)18-21-17(22-25-18)15-10-11-20-16(12-15)19(23)24/h10-14H,2-9H2,1H3,(H,23,24)
InChIKeyLKAKTIUBRVADMB-UHFFFAOYSA-N
MW343.43 g/mol
LogP4.68
Rot. Bonds7

About 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid

4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid (PubChem CID 141117587) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid
PubChem CID141117587
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid
SMILESCCCCCC1CCC(c2nc(-c3ccnc(C(=O)O)c3)no2)CC1
InChIInChI=1S/C19H25N3O3/c1-2-3-4-5-13-6-8-14(9-7-13)18-21-17(22-25-18)15-10-11-20-16(12-15)19(23)24/h10-14H,2-9H2,1H3,(H,23,24)
InChIKeyLKAKTIUBRVADMB-UHFFFAOYSA-N
XLogP4.68
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid (CID 141117587) is 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid is CCCCCC1CCC(c2nc(-c3ccnc(C(=O)O)c3)no2)CC1.
What is the InChIKey of 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
The InChIKey is LKAKTIUBRVADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-3-4-5-13-6-8-14(9-7-13)18-21-17(22-25-18)15-10-11-20-16(12-15)19(23)24/h10-14H,2-9H2,1H3,(H,23,24).
What are the key properties of 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid?
4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid has a molecular weight of 343.43 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-pentylcyclohexyl)-1,2,4-oxadiazol-3-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 141117587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).