1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid

C12H15N3O2 — CID 79112619

IUPAC1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCCn1cncc1Cn1cccc1C(=O)O
InChIInChI=1S/C12H15N3O2/c1-2-5-15-9-13-7-10(15)8-14-6-3-4-11(14)12(16)17/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,17)
InChIKeyLHYDPNCAWDZPFH-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.84
Rot. Bonds5

About 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid

1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 79112619) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID79112619
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCCn1cncc1Cn1cccc1C(=O)O
InChIInChI=1S/C12H15N3O2/c1-2-5-15-9-13-7-10(15)8-14-6-3-4-11(14)12(16)17/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,17)
InChIKeyLHYDPNCAWDZPFH-UHFFFAOYSA-N
XLogP1.84
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-1-[(3-propylimidazol-4-yl)methyl]pyridin-2-one
CID 114761246
3-propylimidazole-4-carboxylic acid
CID 45082087
N-methyl-1-[1-[(3-propylimidazol-4-yl)methyl]pyrrol-2-yl]ethanamine
CID 79102051
4-oxo-1-[(3-propylimidazol-4-yl)methyl]pyridine-3-carboxylic acid
CID 114038925
1-[(2-methyltriazol-4-yl)methyl]pyrrole-2-carboxylic acid
CID 130591873
1-[(1,3-diethylpyrazol-5-yl)methyl]pyrrole-2-carboxylic acid
CID 79112919
1-decylpyrrole-2-carboxylic acid
CID 79103270
(2S)-2-amino-3-(3-propylimidazol-4-yl)propanoic acid
CID 54225588
4-[(3-propylimidazol-4-yl)methyl]morpholine-2-carboxylic acid
CID 66129464
N-[[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66406746
5-bromo-1-[(3-propylimidazol-4-yl)methyl]pyridin-2-one
CID 66309753
1-[(3-propylimidazol-4-yl)methyl]imidazole-2-carbaldehyde
CID 66154390

Frequently Asked Questions

What is the IUPAC name of 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid (CID 79112619) is 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid is CCCn1cncc1Cn1cccc1C(=O)O.
What is the InChIKey of 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is LHYDPNCAWDZPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-2-5-15-9-13-7-10(15)8-14-6-3-4-11(14)12(16)17/h3-4,6-7,9H,2,5,8H2,1H3,(H,16,17).
What are the key properties of 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid?
1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-propylimidazol-4-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79112619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).