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

C13H21F3N4O — CID 97342042

IUPAC3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)N[C@H](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)/t8-/m1/s1
InChIKeyOPIOVGZQLALMAH-MRVPVSSYSA-N
MW306.33 g/mol
LogP2.78
Rot. Bonds4

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

3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea (PubChem CID 97342042) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
PubChem CID97342042
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)N[C@H](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)/t8-/m1/s1
InChIKeyOPIOVGZQLALMAH-MRVPVSSYSA-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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Related Compounds

1-[1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-[(2R)-4-hydroxybutan-2-yl]urea
CID 110013161
(2S)-N-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 97342036
N-but-3-en-2-yl-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanamide
CID 75448260
(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethanamine
CID 94575228
N-ethyl-2-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethylamino]-N-methylpropanamide
CID 103107285
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-4-methylpentanoic acid
CID 120516046
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoyl-propan-2-ylamino]acetic acid
CID 120518218
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(1-hydroxy-3-methylpentan-3-yl)propanamide
CID 110002601
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-2-phenylacetic acid
CID 120518031
(2S)-2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-[(2R)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]propan-1-one
CID 124730640
1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-propylpropan-1-amine
CID 55110541
2-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]propanoylamino]-3-phenylpropanoic acid
CID 120512131

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea (CID 97342042) is 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea is CCN(C)C(=O)N[C@H](C)c1c(C)nn(CC(F)(F)F)c1C.
What is the InChIKey of 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
The InChIKey is OPIOVGZQLALMAH-MRVPVSSYSA-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)/t8-/m1/s1.
What are the key properties of 3-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea?
3-[(1R)-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-[(1R)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 97342042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).