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

C22H20FN5O — CID 7277980

IUPAC1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FN5O/c1-15-12-20(16(2)27(15)13-17-8-10-19(23)11-9-17)21(29)14-28-25-22(24-26-28)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3
InChIKeyLIAWFHPVHKJKJT-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.83
Rot. Bonds6

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

1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 7277980) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID7277980
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1Cc1ccc(F)cc1
InChIInChI=1S/C22H20FN5O/c1-15-12-20(16(2)27(15)13-17-8-10-19(23)11-9-17)21(29)14-28-25-22(24-26-28)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3
InChIKeyLIAWFHPVHKJKJT-UHFFFAOYSA-N
XLogP3.83
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 7277980) is 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is LIAWFHPVHKJKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-15-12-20(16(2)27(15)13-17-8-10-19(23)11-9-17)21(29)14-28-25-22(24-26-28)18-6-4-3-5-7-18/h3-12H,13-14H2,1-2H3.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 389.43 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 7277980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).