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

C23H22FN5O — CID 7278011

IUPAC1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C23H22FN5O/c1-16-14-21(17(2)28(16)13-12-18-8-10-20(24)11-9-18)22(30)15-29-26-23(25-27-29)19-6-4-3-5-7-19/h3-11,14H,12-13,15H2,1-2H3
InChIKeyOUSZXWGQJGAXHH-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.02
Rot. Bonds7

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

1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 7278011) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID7278011
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1CCc1ccc(F)cc1
InChIInChI=1S/C23H22FN5O/c1-16-14-21(17(2)28(16)13-12-18-8-10-20(24)11-9-18)22(30)15-29-26-23(25-27-29)19-6-4-3-5-7-19/h3-11,14H,12-13,15H2,1-2H3
InChIKeyOUSZXWGQJGAXHH-UHFFFAOYSA-N
XLogP4.02
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 7278011) is 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1CCc1ccc(F)cc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is OUSZXWGQJGAXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-16-14-21(17(2)28(16)13-12-18-8-10-20(24)11-9-18)22(30)15-29-26-23(25-27-29)19-6-4-3-5-7-19/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 403.46 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 7278011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).