1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

C19H18F3N5O — CID 7419812

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1C
InChIInChI=1S/C19H18F3N5O/c1-4-8-26-12(2)9-16(13(26)3)17(28)11-27-24-18(23-25-27)14-6-5-7-15(10-14)19(20,21)22/h4-7,9-10H,1,8,11H2,2-3H3
InChIKeySIJQGOKNEROXCJ-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.85
Rot. Bonds6

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

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 7419812) has the molecular formula C19H18F3N5O and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID7419812
Molecular FormulaC19H18F3N5O
Molecular Weight389.38 g/mol
Exact Mass389.15
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESC=CCn1c(C)cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1C
InChIInChI=1S/C19H18F3N5O/c1-4-8-26-12(2)9-16(13(26)3)17(28)11-27-24-18(23-25-27)14-6-5-7-15(10-14)19(20,21)22/h4-7,9-10H,1,8,11H2,2-3H3
InChIKeySIJQGOKNEROXCJ-UHFFFAOYSA-N
XLogP3.85
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (CID 7419812) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is C=CCn1c(C)cc(C(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is SIJQGOKNEROXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O/c1-4-8-26-12(2)9-16(13(26)3)17(28)11-27-24-18(23-25-27)14-6-5-7-15(10-14)19(20,21)22/h4-7,9-10H,1,8,11H2,2-3H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 389.38 g/mol, XLogP of 3.85, 6 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-prop-2-enylpyrrol-3-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 7419812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).