3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

C9H13F3N2O — CID 63811735

IUPAC3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1cc(C)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-7-5-8(2)14(13-7)3-4-15-6-9(10,11)12/h5H,3-4,6H2,1-2H3
InChIKeyPRNRWUFECJROQQ-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.08
Rot. Bonds4

About 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole

3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (PubChem CID 63811735) has the molecular formula C9H13F3N2O and a molecular weight of 222.21 g/mol. Its IUPAC name is 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
PubChem CID63811735
Molecular FormulaC9H13F3N2O
Molecular Weight222.21 g/mol
Exact Mass222.10
IUPAC Name3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole
SMILESCc1cc(C)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O/c1-7-5-8(2)14(13-7)3-4-15-6-9(10,11)12/h5H,3-4,6H2,1-2H3
InChIKeyPRNRWUFECJROQQ-UHFFFAOYSA-N
XLogP2.08
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-3,5-dimethylpyrazole
CID 15154386
3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
CID 95609731
3,5-dimethyl-1-(4,4,4-trifluorobutyl)pyrazole
CID 115518541
3,5-dimethyl-1-[2-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]ethyl]pyrazole
CID 122381062
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 56778972
amino-[4-amino-3-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-5-yl]methanol
CID 162603600
1-[3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazol-4-yl]-N-methylmethanamine
CID 61490781
2-(3,5-dimethylpyrazol-1-yl)ethyl 2,2-dimethylbutanoate
CID 126764031
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111278239
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278238
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
1-ethyl-3,5-dimethylpyrazole
CID 565993

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The IUPAC name of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole (CID 63811735) is 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The canonical SMILES for 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is Cc1cc(C)n(CCOCC(F)(F)F)n1.
What is the InChIKey of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
The InChIKey is PRNRWUFECJROQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O/c1-7-5-8(2)14(13-7)3-4-15-6-9(10,11)12/h5H,3-4,6H2,1-2H3.
What are the key properties of 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole?
3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole has a molecular weight of 222.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole is sourced from PubChem (CID 63811735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).