3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide

C13H16F3N3O — CID 139018115

IUPAC3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide
SMILESCCC1(C)C=C(C(=O)Nc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O/c1-3-12(2)6-9(7-12)11(20)17-10-4-5-19(18-10)8-13(14,15)16/h4-6H,3,7-8H2,1-2H3,(H,17,18,20)
InChIKeyZQWBFVKFUCJIDG-UHFFFAOYSA-N
MW287.29 g/mol
LogP3.13
Rot. Bonds4

About 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide

3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide (PubChem CID 139018115) has the molecular formula C13H16F3N3O and a molecular weight of 287.29 g/mol. Its IUPAC name is 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide
PubChem CID139018115
Molecular FormulaC13H16F3N3O
Molecular Weight287.29 g/mol
Exact Mass287.12
IUPAC Name3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide
SMILESCCC1(C)C=C(C(=O)Nc2ccn(CC(F)(F)F)n2)C1
InChIInChI=1S/C13H16F3N3O/c1-3-12(2)6-9(7-12)11(20)17-10-4-5-19(18-10)8-13(14,15)16/h4-6H,3,7-8H2,1-2H3,(H,17,18,20)
InChIKeyZQWBFVKFUCJIDG-UHFFFAOYSA-N
XLogP3.13
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide?
The IUPAC name of 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide (CID 139018115) is 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide.
What is the SMILES notation for 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide?
The canonical SMILES for 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide is CCC1(C)C=C(C(=O)Nc2ccn(CC(F)(F)F)n2)C1.
What is the InChIKey of 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide?
The InChIKey is ZQWBFVKFUCJIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c1-3-12(2)6-9(7-12)11(20)17-10-4-5-19(18-10)8-13(14,15)16/h4-6H,3,7-8H2,1-2H3,(H,17,18,20).
What are the key properties of 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide?
3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide has a molecular weight of 287.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]cyclobutene-1-carboxamide is sourced from PubChem (CID 139018115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).