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

C21H18FN5O — CID 7225039

IUPAC1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN5O/c1-14-12-19(15(2)27(14)18-10-8-17(22)9-11-18)20(28)13-26-24-21(23-25-26)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyHCRQQTNSBSKKSV-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.77
Rot. Bonds5

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

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 7225039) has the molecular formula C21H18FN5O and a molecular weight of 375.41 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID7225039
Molecular FormulaC21H18FN5O
Molecular Weight375.41 g/mol
Exact Mass375.15
IUPAC Name1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C21H18FN5O/c1-14-12-19(15(2)27(14)18-10-8-17(22)9-11-18)20(28)13-26-24-21(23-25-26)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3
InChIKeyHCRQQTNSBSKKSV-UHFFFAOYSA-N
XLogP3.77
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.77
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-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 7225039) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is HCRQQTNSBSKKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O/c1-14-12-19(15(2)27(14)18-10-8-17(22)9-11-18)20(28)13-26-24-21(23-25-26)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 375.41 g/mol, XLogP of 3.77, 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-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 7225039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).