ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate

C11H16F2N2O2 — CID 155103483

IUPACethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(CC(F)F)c1C
InChIInChI=1S/C11H16F2N2O2/c1-4-17-11(16)5-9-7(2)14-15(8(9)3)6-10(12)13/h10H,4-6H2,1-3H3
InChIKeyDWWFWALGDVYXGP-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate

ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate (PubChem CID 155103483) has the molecular formula C11H16F2N2O2 and a molecular weight of 246.26 g/mol. Its IUPAC name is ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
PubChem CID155103483
Molecular FormulaC11H16F2N2O2
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Nameethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(CC(F)F)c1C
InChIInChI=1S/C11H16F2N2O2/c1-4-17-11(16)5-9-7(2)14-15(8(9)3)6-10(12)13/h10H,4-6H2,1-3H3
InChIKeyDWWFWALGDVYXGP-UHFFFAOYSA-N
XLogP1.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3,5-dimethyl-1-propylpyrazol-4-yl)acetate
CID 61381131
2-hydroxyethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55563465
ethyl 2-[3,5-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-4-yl]acetate
CID 66937785
(3,3-dimethyl-2-oxobutyl) 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426340
[(2S)-1-amino-1-oxopropan-2-yl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 27935541
ethyl 2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetate
CID 50888392
2-(4-propoxyphenoxy)ethyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425490
(4-methylphenyl)methyl 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55426219
1-(2,2-difluoroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
CID 19622826
ethyl 2-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetate
CID 63276296
ethyl 2-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]acetate;dihydrochloride
CID 86767563
[2-[(4-ethylphenyl)methyl-methylamino]-2-oxoethyl] 2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetate
CID 55425612

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate (CID 155103483) is ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(CC(F)F)c1C.
What is the InChIKey of ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate?
The InChIKey is DWWFWALGDVYXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O2/c1-4-17-11(16)5-9-7(2)14-15(8(9)3)6-10(12)13/h10H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate?
ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate has a molecular weight of 246.26 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]acetate is sourced from PubChem (CID 155103483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).