1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone

C22H18F3N5O — CID 16508151

IUPAC1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O/c1-14-11-19(15(2)30(14)18-10-6-9-17(12-18)22(23,24)25)20(31)13-29-27-21(26-28-29)16-7-4-3-5-8-16/h3-12H,13H2,1-2H3
InChIKeyUUUSOQHIBSFRBZ-UHFFFAOYSA-N
MW425.41 g/mol
LogP4.65
Rot. Bonds5

About 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone

1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (PubChem CID 16508151) has the molecular formula C22H18F3N5O and a molecular weight of 425.41 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
PubChem CID16508151
Molecular FormulaC22H18F3N5O
Molecular Weight425.41 g/mol
Exact Mass425.15
IUPAC Name1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O/c1-14-11-19(15(2)30(14)18-10-6-9-17(12-18)22(23,24)25)20(31)13-29-27-21(26-28-29)16-7-4-3-5-8-16/h3-12H,13H2,1-2H3
InChIKeyUUUSOQHIBSFRBZ-UHFFFAOYSA-N
XLogP4.65
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.65
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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Related Compounds

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7262853
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 8868401
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 7225042
1-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(2-methylphenyl)tetrazol-2-yl]ethanone
CID 7432224
1-(4-tert-butylphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7844990
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
N,N-dimethyl-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 8868431
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7713086
N-[1-[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl]piperidin-4-yl]-N-methylacetamide
CID 56525832
N-methyl-N-[(2-methylphenyl)methyl]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
CID 7419862
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 8864933

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone (CID 16508151) is 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3ccccc3)n2)c(C)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
The InChIKey is UUUSOQHIBSFRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O/c1-14-11-19(15(2)30(14)18-10-6-9-17(12-18)22(23,24)25)20(31)13-29-27-21(26-28-29)16-7-4-3-5-8-16/h3-12H,13H2,1-2H3.
What are the key properties of 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone?
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone has a molecular weight of 425.41 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone is sourced from PubChem (CID 16508151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).