3-propylimidazole-4-carboxylic acid

C7H10N2O2 — CID 45082087

IUPAC3-propylimidazole-4-carboxylic acid
SMILESCCCn1cncc1C(=O)O
InChIInChI=1S/C7H10N2O2/c1-2-3-9-5-8-4-6(9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyLKWXOCMGGNTOBW-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.99
Rot. Bonds3

About 3-propylimidazole-4-carboxylic acid

3-propylimidazole-4-carboxylic acid (PubChem CID 45082087) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-propylimidazole-4-carboxylic acid
PubChem CID45082087
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-propylimidazole-4-carboxylic acid
SMILESCCCn1cncc1C(=O)O
InChIInChI=1S/C7H10N2O2/c1-2-3-9-5-8-4-6(9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11)
InChIKeyLKWXOCMGGNTOBW-UHFFFAOYSA-N
XLogP0.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butylimidazole-4-carboxylic acid
CID 14460718
3-(2-aminoethyl)imidazole-4-carboxylic acid;hydrochloride
CID 122163646
1-(3-propylimidazol-4-yl)pentane-1,4-dione
CID 66131342
2-methyl-4-oxo-4-(3-propylimidazol-4-yl)butanoic acid
CID 66142305
1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 79112619
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
2-(diethylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130451
2-(2-methylpropylamino)-2-(3-propylimidazol-4-yl)acetic acid
CID 66130024
3-benzylimidazole-4-carboxylic acid;hydrochloride
CID 140831521
2-methyl-2-[methyl-[(3-propylimidazol-4-yl)methyl]amino]propanoic acid
CID 66130860
2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid
CID 66131850
1-(azepan-1-yl)-2-chloro-2-(3-propylimidazol-4-yl)ethanone
CID 66130362

Frequently Asked Questions

What is the IUPAC name of 3-propylimidazole-4-carboxylic acid?
The IUPAC name of 3-propylimidazole-4-carboxylic acid (CID 45082087) is 3-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 3-propylimidazole-4-carboxylic acid?
The canonical SMILES for 3-propylimidazole-4-carboxylic acid is CCCn1cncc1C(=O)O.
What is the InChIKey of 3-propylimidazole-4-carboxylic acid?
The InChIKey is LKWXOCMGGNTOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-2-3-9-5-8-4-6(9)7(10)11/h4-5H,2-3H2,1H3,(H,10,11).
What are the key properties of 3-propylimidazole-4-carboxylic acid?
3-propylimidazole-4-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 45082087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).