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

C22H20FN5O — CID 7262843

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)n2)cc1
InChIInChI=1S/C22H20FN5O/c1-14-4-6-17(7-5-14)22-24-26-27(25-22)13-21(29)20-12-15(2)28(16(20)3)19-10-8-18(23)9-11-19/h4-12H,13H2,1-3H3
InChIKeyJLGVWOXVFLSQRG-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.08
Rot. Bonds5

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 7262843) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID7262843
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)n2)cc1
InChIInChI=1S/C22H20FN5O/c1-14-4-6-17(7-5-14)22-24-26-27(25-22)13-21(29)20-12-15(2)28(16(20)3)19-10-8-18(23)9-11-19/h4-12H,13H2,1-3H3
InChIKeyJLGVWOXVFLSQRG-UHFFFAOYSA-N
XLogP4.08
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 7262843) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)n2)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is JLGVWOXVFLSQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-14-4-6-17(7-5-14)22-24-26-27(25-22)13-21(29)20-12-15(2)28(16(20)3)19-10-8-18(23)9-11-19/h4-12H,13H2,1-3H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 389.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7262843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).