3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea

C13H21F3N4O — CID 75450152

IUPAC3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC(C)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C13H21F3N4O/c1-6-19(5)12(21)17-8(2)11-9(3)18-20(10(11)4)7-13(14,15)16/h8H,6-7H2,1-5H3,(H,17,21)
InChIKeyOPIOVGZQLALMAH-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.78
Rot. Bonds4

About 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea

3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea (PubChem CID 75450152) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
PubChem CID75450152
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NC(C)c1c(C)nn(CC(F)(F)F)c1C
InChIInChI=1S/C13H21F3N4O/c1-6-19(5)12(21)17-8(2)11-9(3)18-20(10(11)4)7-13(14,15)16/h8H,6-7H2,1-5H3,(H,17,21)
InChIKeyOPIOVGZQLALMAH-UHFFFAOYSA-N
XLogP2.78
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea (CID 75450152) is 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea is CCN(C)C(=O)NC(C)c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
The InChIKey is OPIOVGZQLALMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-6-19(5)12(21)17-8(2)11-9(3)18-20(10(11)4)7-13(14,15)16/h8H,6-7H2,1-5H3,(H,17,21).
What are the key properties of 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea has a molecular weight of 306.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 75450152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).