2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide

C13H20F3N3O2 — CID 78872000

IUPAC2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
SMILESCc1nn(C)c(C)c1CCNC(=O)C(C)OCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-8-11(9(2)19(4)18-8)5-6-17-12(20)10(3)21-7-13(14,15)16/h10H,5-7H2,1-4H3,(H,17,20)
InChIKeySAQWSEMXEYACQN-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.66
Rot. Bonds6

About 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide

2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide (PubChem CID 78872000) has the molecular formula C13H20F3N3O2 and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
PubChem CID78872000
Molecular FormulaC13H20F3N3O2
Molecular Weight307.32 g/mol
Exact Mass307.15
IUPAC Name2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
SMILESCc1nn(C)c(C)c1CCNC(=O)C(C)OCC(F)(F)F
InChIInChI=1S/C13H20F3N3O2/c1-8-11(9(2)19(4)18-8)5-6-17-12(20)10(3)21-7-13(14,15)16/h10H,5-7H2,1-4H3,(H,17,20)
InChIKeySAQWSEMXEYACQN-UHFFFAOYSA-N
XLogP1.66
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(methylamino)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 119731668
2,2,2-trifluoro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]acetamide
CID 110443234
1-propan-2-yl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 110747749
1-(3-hydroxybutyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111337217
1-(3-hydroxy-4-methylpentyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 111504916
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pentanamide
CID 86930102
N-(2,2,2-trifluoroethoxy)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 81340103
3-amino-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 110460217
N'-methyl-4-(1,1,1-trifluoropropan-2-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 109376640
2-(2-methylpropyl)-1-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111068805
2-(4-fluorophenoxy)-2-methyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930037
2,5-dimethyl-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]pyrazole-3-carboxamide
CID 87025021

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide (CID 78872000) is 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide is Cc1nn(C)c(C)c1CCNC(=O)C(C)OCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide?
The InChIKey is SAQWSEMXEYACQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O2/c1-8-11(9(2)19(4)18-8)5-6-17-12(20)10(3)21-7-13(14,15)16/h10H,5-7H2,1-4H3,(H,17,20).
What are the key properties of 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide?
2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide has a molecular weight of 307.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide is sourced from PubChem (CID 78872000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).