ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate

C16H17F3N2O2 — CID 70546961

IUPACethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H17F3N2O2/c1-4-23-15(22)9-14-10(2)20-21(11(14)3)13-7-5-6-12(8-13)16(17,18)19/h5-8H,4,9H2,1-3H3
InChIKeyOAOJXUTUMRLGRD-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.61
Rot. Bonds4

About ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate

ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate (PubChem CID 70546961) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate
PubChem CID70546961
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Nameethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C16H17F3N2O2/c1-4-23-15(22)9-14-10(2)20-21(11(14)3)13-7-5-6-12(8-13)16(17,18)19/h5-8H,4,9H2,1-3H3
InChIKeyOAOJXUTUMRLGRD-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetic acid
CID 793026
methyl 3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)propanoate
CID 659509
Ethyl 2-amino-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 4962597
5-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid
CID 14516421
2-(1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 16771504
2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetic acid
CID 16773898
ethyl 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate
CID 9698942
Methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218876
Ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218877
ethyl 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-oxoacetate
CID 4962146
{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}(oxo)acetic acid
CID 7131609
ethyl 2-amino-2-{3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl}acetate hydrochloride
CID 16351482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate (CID 70546961) is ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate is CCOC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate?
The InChIKey is OAOJXUTUMRLGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-4-23-15(22)9-14-10(2)20-21(11(14)3)13-7-5-6-12(8-13)16(17,18)19/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate?
ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate has a molecular weight of 326.32 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetate is sourced from PubChem (CID 70546961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).