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

C10H11N3O2 — CID 79103169

IUPAC1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
SMILESCn1cncc1Cn1ccc(C(=O)O)c1
InChIInChI=1S/C10H11N3O2/c1-12-7-11-4-9(12)6-13-3-2-8(5-13)10(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyZPSYBBUEGWQJMO-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.97
Rot. Bonds3

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

1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid (PubChem CID 79103169) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
PubChem CID79103169
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid
SMILESCn1cncc1Cn1ccc(C(=O)O)c1
InChIInChI=1S/C10H11N3O2/c1-12-7-11-4-9(12)6-13-3-2-8(5-13)10(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyZPSYBBUEGWQJMO-UHFFFAOYSA-N
XLogP0.97
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid (CID 79103169) is 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid is Cn1cncc1Cn1ccc(C(=O)O)c1.
What is the InChIKey of 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid?
The InChIKey is ZPSYBBUEGWQJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-12-7-11-4-9(12)6-13-3-2-8(5-13)10(14)15/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid?
1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid has a molecular weight of 205.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylimidazol-4-yl)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).