3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

C16H19F3N2O — CID 139969084

IUPAC3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(c2cc(C(F)(F)F)nn2CC)C1
InChIInChI=1S/C16H19F3N2O/c1-5-21-13(8-15(20-21)16(17,18)19)12-6-11(9(2)3)7-14(22)10(12)4/h8,11H,2,5-7H2,1,3-4H3
InChIKeyUURYJMIYMDGLMN-UHFFFAOYSA-N
MW312.34 g/mol
LogP4.25
Rot. Bonds3

About 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one

3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (PubChem CID 139969084) has the molecular formula C16H19F3N2O and a molecular weight of 312.34 g/mol. Its IUPAC name is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
PubChem CID139969084
Molecular FormulaC16H19F3N2O
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
SMILESC=C(C)C1CC(=O)C(C)=C(c2cc(C(F)(F)F)nn2CC)C1
InChIInChI=1S/C16H19F3N2O/c1-5-21-13(8-15(20-21)16(17,18)19)12-6-11(9(2)3)7-14(22)10(12)4/h8,11H,2,5-7H2,1,3-4H3
InChIKeyUURYJMIYMDGLMN-UHFFFAOYSA-N
XLogP4.25
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-Difluorophenyl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 43797970
2-(3,5-Dimethylpyrazol-1-yl)-1-(4-fluorophenyl)ethanone
CID 43797980
2-(3,5-Dimethylpyrazol-1-yl)-1-(2-fluorophenyl)ethanone
CID 43797976
1-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]ethanone
CID 18466677
(2E,4E,6E)-3-methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid
CID 18466702
(E)-3-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal
CID 18466761
3-Methyl-7-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]octa-2,4,6-trienoic acid
CID 53831560
3-[5-Propan-2-yl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]but-2-enal
CID 53926247
Cyclohexyl-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]methanone
CID 58955844
1-[4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethanone
CID 69397300
3-(Dimethylamino)-1-[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]prop-2-en-1-one
CID 69397476
1-[4-[1-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]phenyl]ethanone
CID 69501445

Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The IUPAC name of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one (CID 139969084) is 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is C=C(C)C1CC(=O)C(C)=C(c2cc(C(F)(F)F)nn2CC)C1.
What is the InChIKey of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
The InChIKey is UURYJMIYMDGLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O/c1-5-21-13(8-15(20-21)16(17,18)19)12-6-11(9(2)3)7-14(22)10(12)4/h8,11H,2,5-7H2,1,3-4H3.
What are the key properties of 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one?
3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one has a molecular weight of 312.34 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 139969084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).