ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole

C9H15F3N2O — CID 176568789

IUPACethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILESCC.CCOCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N2O.C2H6/c1-2-13-4-5-3-6(12-11-5)7(8,9)10;1-2/h3H,2,4H2,1H3,(H,11,12);1-2H3
InChIKeyMITOXKWMQHIOLF-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.99
Rot. Bonds3

About ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole

ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole (PubChem CID 176568789) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Nameethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
PubChem CID176568789
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Nameethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
SMILESCC.CCOCc1cc(C(F)(F)F)n[nH]1
InChIInChI=1S/C7H9F3N2O.C2H6/c1-2-13-4-5-3-6(12-11-5)7(8,9)10;1-2/h3H,2,4H2,1H3,(H,11,12);1-2H3
InChIKeyMITOXKWMQHIOLF-UHFFFAOYSA-N
XLogP2.99
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2-methoxyethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole
CID 173141491
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
CID 175902898
CID 175902898
1-ethyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]pyrazol-4-amine
CID 19626471
ethyl 2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazol-5-yl]acetate
CID 102191287
N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
CID 19625478
[4-methoxy-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperidin-2-yl]methanamine;hydrochloride
CID 120843790
N-(2-ethoxyethyl)-5-[[3-(trifluoromethyl)phenoxy]methyl]-1H-pyrazole-3-carboxamide
CID 56757658
2,5-dimethyl-1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine;hydrochloride
CID 120906398
(1R)-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
CID 96742679
5-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole
CID 91600534
1-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-diazepane;hydrochloride
CID 120834367

Frequently Asked Questions

What is the IUPAC name of ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole (CID 176568789) is ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole is CC.CCOCc1cc(C(F)(F)F)n[nH]1.
What is the InChIKey of ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole?
The InChIKey is MITOXKWMQHIOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O.C2H6/c1-2-13-4-5-3-6(12-11-5)7(8,9)10;1-2/h3H,2,4H2,1H3,(H,11,12);1-2H3.
What are the key properties of ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole?
ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole has a molecular weight of 224.23 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-(ethoxymethyl)-3-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 176568789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).