2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

C17H16F3N5O — CID 7419827

IUPAC2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1C
InChIInChI=1S/C17H16F3N5O/c1-10-7-14(11(2)24(10)3)15(26)9-25-22-16(21-23-25)12-5-4-6-13(8-12)17(18,19)20/h4-8H,9H2,1-3H3
InChIKeyHAUYNNDEEVXXPZ-UHFFFAOYSA-N
MW363.34 g/mol
LogP3.20
Rot. Bonds4

About 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone

2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 7419827) has the molecular formula C17H16F3N5O and a molecular weight of 363.34 g/mol. Its IUPAC name is 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID7419827
Molecular FormulaC17H16F3N5O
Molecular Weight363.34 g/mol
Exact Mass363.13
IUPAC Name2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1C
InChIInChI=1S/C17H16F3N5O/c1-10-7-14(11(2)24(10)3)15(26)9-25-22-16(21-23-25)12-5-4-6-13(8-12)17(18,19)20/h4-8H,9H2,1-3H3
InChIKeyHAUYNNDEEVXXPZ-UHFFFAOYSA-N
XLogP3.20
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 7419827) is 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c(C)n1C.
What is the InChIKey of 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is HAUYNNDEEVXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O/c1-10-7-14(11(2)24(10)3)15(26)9-25-22-16(21-23-25)12-5-4-6-13(8-12)17(18,19)20/h4-8H,9H2,1-3H3.
What are the key properties of 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone?
2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 363.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 7419827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).