4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid

C13H15N3O3 — CID 114038925

IUPAC4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
SMILESCCCn1cncc1Cn1ccc(=O)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-2-4-16-9-14-6-10(16)7-15-5-3-12(17)11(8-15)13(18)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,18,19)
InChIKeyBVZGNVPXEHMUTG-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.20
Rot. Bonds5

About 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid

4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 114038925) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
PubChem CID114038925
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
SMILESCCCn1cncc1Cn1ccc(=O)c(C(=O)O)c1
InChIInChI=1S/C13H15N3O3/c1-2-4-16-9-14-6-10(16)7-15-5-3-12(17)11(8-15)13(18)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,18,19)
InChIKeyBVZGNVPXEHMUTG-UHFFFAOYSA-N
XLogP1.20
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
CID 114038908
N-[[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66406746
1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 79112619
1-[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105673
N-methyl-1-[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109904
cyclopropyl-[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]methanol
CID 79103461
4-[(3-propylimidazol-4-yl)methyl]morpholine-2-carboxylic acid
CID 66129464
1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
CID 79103169
4-[(3-propylimidazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 154846013
3-[(3-propylimidazol-4-yl)methoxy]pyridine-4-carboxylic acid
CID 81445560
1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
CID 66154390
5-bromo-1-[(3-propylimidazol-4-yl)methyl]pyridin-2-one
CID 66309753

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid (CID 114038925) is 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid is CCCn1cncc1Cn1ccc(=O)c(C(=O)O)c1.
What is the InChIKey of 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is BVZGNVPXEHMUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-4-16-9-14-6-10(16)7-15-5-3-12(17)11(8-15)13(18)19/h3,5-6,8-9H,2,4,7H2,1H3,(H,18,19).
What are the key properties of 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid?
4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114038925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).