1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone

C21H19N5O2 — CID 2541009

IUPAC1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19N5O2/c1-15-11-20(16(2)26(15)17-7-4-3-5-8-17)21(27)13-28-19-10-6-9-18(12-19)25-14-22-23-24-25/h3-12,14H,13H2,1-2H3
InChIKeyIBHVZDCFCHDSKA-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.33
Rot. Bonds6

About 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone

1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone (PubChem CID 2541009) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
PubChem CID2541009
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
SMILESCc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1-c1ccccc1
InChIInChI=1S/C21H19N5O2/c1-15-11-20(16(2)26(15)17-7-4-3-5-8-17)21(27)13-28-19-10-6-9-18(12-19)25-14-22-23-24-25/h3-12,14H,13H2,1-2H3
InChIKeyIBHVZDCFCHDSKA-UHFFFAOYSA-N
XLogP3.33
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone (CID 2541009) is 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone is Cc1cc(C(=O)COc2cccc(-n3cnnn3)c2)c(C)n1-c1ccccc1.
What is the InChIKey of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
The InChIKey is IBHVZDCFCHDSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-15-11-20(16(2)26(15)17-7-4-3-5-8-17)21(27)13-28-19-10-6-9-18(12-19)25-14-22-23-24-25/h3-12,14H,13H2,1-2H3.
What are the key properties of 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone?
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone has a molecular weight of 373.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone is sourced from PubChem (CID 2541009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).