6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid

C20H18N4O2 — CID 85468917

IUPAC6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid
SMILESCc1ccc(C)n1-c1ccc(-c2cc(C(=O)O)c3c(c2)nnn3C)cc1
InChIInChI=1S/C20H18N4O2/c1-12-4-5-13(2)24(12)16-8-6-14(7-9-16)15-10-17(20(25)26)19-18(11-15)21-22-23(19)3/h4-11H,1-3H3,(H,25,26)
InChIKeyULWBTFJGCCNURF-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.74
Rot. Bonds3

About 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid

6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid (PubChem CID 85468917) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid
PubChem CID85468917
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid
SMILESCc1ccc(C)n1-c1ccc(-c2cc(C(=O)O)c3c(c2)nnn3C)cc1
InChIInChI=1S/C20H18N4O2/c1-12-4-5-13(2)24(12)16-8-6-14(7-9-16)15-10-17(20(25)26)19-18(11-15)21-22-23(19)3/h4-11H,1-3H3,(H,25,26)
InChIKeyULWBTFJGCCNURF-UHFFFAOYSA-N
XLogP3.74
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid?
The IUPAC name of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid (CID 85468917) is 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid?
The canonical SMILES for 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid is Cc1ccc(C)n1-c1ccc(-c2cc(C(=O)O)c3c(c2)nnn3C)cc1.
What is the InChIKey of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid?
The InChIKey is ULWBTFJGCCNURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-12-4-5-13(2)24(12)16-8-6-14(7-9-16)15-10-17(20(25)26)19-18(11-15)21-22-23(19)3/h4-11H,1-3H3,(H,25,26).
What are the key properties of 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid?
6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzotriazole-4-carboxylic acid is sourced from PubChem (CID 85468917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).