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

C22H18FN5O3 — CID 2672490

IUPAC[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C22H18FN5O3/c1-14-10-20(15(2)28(14)19-5-3-4-17(23)11-19)21(29)12-31-22(30)16-6-8-18(9-7-16)27-13-24-25-26-27/h3-11,13H,12H2,1-2H3
InChIKeyCUIHSPFWMCVPRO-UHFFFAOYSA-N
MW419.42 g/mol
LogP3.25
Rot. Bonds6

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

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 2672490) has the molecular formula C22H18FN5O3 and a molecular weight of 419.42 g/mol. Its IUPAC name is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID2672490
Molecular FormulaC22H18FN5O3
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C22H18FN5O3/c1-14-10-20(15(2)28(14)19-5-3-4-17(23)11-19)21(29)12-31-22(30)16-6-8-18(9-7-16)27-13-24-25-26-27/h3-11,13H,12H2,1-2H3
InChIKeyCUIHSPFWMCVPRO-UHFFFAOYSA-N
XLogP3.25
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 2541009
methyl 4-{2,5-dimethyl-3-[(E)-(4H-1,2,4-triazol-4-ylimino)methyl]-1H-pyrrol-1-yl}benzoate
CID 5728288
1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(tetrazol-1-yl)phenoxy]ethanone
CID 2112833
Ethyl 4-[1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16021977
[2-[1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(1,2,4-triazol-1-yl)acetate
CID 2418761
[2-(1H-indol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2440397
[1-(2,5-Dimethyl-1-phenylpyrrol-3-yl)-1-oxopropan-2-yl] 3-(tetrazol-1-yl)benzoate
CID 16263052
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-(tetrazol-1-yl)benzoate
CID 16281583
[2-(1-Methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 16284911
[2-[1-[2-(4-Methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(tetrazol-1-yl)benzoate
CID 16338890
Methyl 4-[2,5-dimethyl-3-[2-[3-(tetrazol-1-yl)phenoxy]acetyl]pyrrol-1-yl]benzoate
CID 2709089
1-[1-[2-(4-Fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 4789168

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 2672490) is [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is Cc1cc(C(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is CUIHSPFWMCVPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3/c1-14-10-20(15(2)28(14)19-5-3-4-17(23)11-19)21(29)12-31-22(30)16-6-8-18(9-7-16)27-13-24-25-26-27/h3-11,13H,12H2,1-2H3.
What are the key properties of [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 419.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 2672490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).