ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole

C11H19F3N2O — CID 170574049

IUPACethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole
SMILESCC.CC(C)c1cn(C)nc1OCC(F)(F)F
InChIInChI=1S/C9H13F3N2O.C2H6/c1-6(2)7-4-14(3)13-8(7)15-5-9(10,11)12;1-2/h4,6H,5H2,1-3H3;1-2H3
InChIKeyVZJDXQBCMMLJSI-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.51
Rot. Bonds3

About ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole

ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole (PubChem CID 170574049) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole.

Molecular Properties

Compound Nameethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole
PubChem CID170574049
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Nameethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole
SMILESCC.CC(C)c1cn(C)nc1OCC(F)(F)F
InChIInChI=1S/C9H13F3N2O.C2H6/c1-6(2)7-4-14(3)13-8(7)15-5-9(10,11)12;1-2/h4,6H,5H2,1-3H3;1-2H3
InChIKeyVZJDXQBCMMLJSI-UHFFFAOYSA-N
XLogP3.51
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole
CID 170376152
ethane;1-methyl-4-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 156863648
[1-fluoro-1-(1-methyl-4-propan-2-ylpyrazol-3-yl)ethyl]phosphane
CID 134286515
4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
CID 18741298
1-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanol
CID 148767484
1-methyl-4-(2-methylpropyl)-3-(trifluoromethyl)pyrazole
CID 146626732
N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2,2,2-trifluoroethanamine
CID 65192198
1-(3-tert-butyl-1-methylpyrazol-4-yl)-3,3,3-trifluoropropan-1-amine
CID 113404126
2-methyl-3-[4-nitro-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]propanoic acid
CID 122171623
2-fluoro-1-propan-2-yl-3-(2,2,2-trifluoroethoxy)benzene
CID 174349481
4-chloro-1-methyl-3-(trifluoromethyl)pyrazole;ethane
CID 177147966
2,2,2-trifluoro-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
CID 43755117

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole?
The IUPAC name of ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole (CID 170574049) is ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole.
What is the SMILES notation for ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole?
The canonical SMILES for ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole is CC.CC(C)c1cn(C)nc1OCC(F)(F)F.
What is the InChIKey of ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole?
The InChIKey is VZJDXQBCMMLJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O.C2H6/c1-6(2)7-4-14(3)13-8(7)15-5-9(10,11)12;1-2/h4,6H,5H2,1-3H3;1-2H3.
What are the key properties of ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole?
ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole has a molecular weight of 252.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-4-propan-2-yl-3-(2,2,2-trifluoroethoxy)pyrazole is sourced from PubChem (CID 170574049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).