1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

C18H18F3N5O — CID 7713086

IUPAC1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)c3cc(C)n(CC(F)(F)F)c3C)n2)cc1
InChIInChI=1S/C18H18F3N5O/c1-11-4-6-14(7-5-11)17-22-24-26(23-17)9-16(27)15-8-12(2)25(13(15)3)10-18(19,20)21/h4-8H,9-10H2,1-3H3
InChIKeyGWBUWIPMVVLYAC-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.51
Rot. Bonds5

About 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone

1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (PubChem CID 7713086) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
PubChem CID7713086
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC Name1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
SMILESCc1ccc(-c2nnn(CC(=O)c3cc(C)n(CC(F)(F)F)c3C)n2)cc1
InChIInChI=1S/C18H18F3N5O/c1-11-4-6-14(7-5-11)17-22-24-26(23-17)9-16(27)15-8-12(2)25(13(15)3)10-18(19,20)21/h4-8H,9-10H2,1-3H3
InChIKeyGWBUWIPMVVLYAC-UHFFFAOYSA-N
XLogP3.51
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7712985
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508138
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-(2,4,5-trimethylphenyl)ethanone
CID 7712989
2-[5-(4-chlorophenyl)tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 16517930
2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 7504550
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7262853
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
1-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,4-triazole-3-carbonitrile
CID 17444880
2-[5-(4-methylphenyl)tetrazol-2-yl]acetic acid
CID 701825
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7713256
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 8868401
3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714550

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone (CID 7713086) is 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is Cc1ccc(-c2nnn(CC(=O)c3cc(C)n(CC(F)(F)F)c3C)n2)cc1.
What is the InChIKey of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
The InChIKey is GWBUWIPMVVLYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-11-4-6-14(7-5-11)17-22-24-26(23-17)9-16(27)15-8-12(2)25(13(15)3)10-18(19,20)21/h4-8H,9-10H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone?
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone has a molecular weight of 377.37 g/mol, XLogP of 3.51, 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-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 7713086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).