1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

C21H17F2N5O — CID 7262853

IUPAC1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H17F2N5O/c1-13-10-19(14(2)28(13)18-5-3-4-17(23)11-18)20(29)12-27-25-21(24-26-27)15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3
InChIKeyJXOQMRAITHJWLR-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.91
Rot. Bonds5

About 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (PubChem CID 7262853) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
PubChem CID7262853
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C21H17F2N5O/c1-13-10-19(14(2)28(13)18-5-3-4-17(23)11-18)20(29)12-27-25-21(24-26-27)15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3
InChIKeyJXOQMRAITHJWLR-UHFFFAOYSA-N
XLogP3.91
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7713256
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 7432224
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7712985
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 16517930
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7713086
1-(3-fluorophenyl)-2-[5-(3-fluorophenyl)tetrazol-2-yl]ethanone
CID 8676792
N-[3-cyano-1-(3-fluorophenyl)-4,5-dimethylpyrrol-2-yl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 9462365
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 7712989
2-[5-(3-fluorophenyl)tetrazol-2-yl]acetamide
CID 30823221

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone (CID 7262853) is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is JXOQMRAITHJWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-13-10-19(14(2)28(13)18-5-3-4-17(23)11-18)20(29)12-27-25-21(24-26-27)15-6-8-16(22)9-7-15/h3-11H,12H2,1-2H3.
What are the key properties of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone?
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 393.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7262853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).