ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate

C11H15F3N2O2 — CID 126964813

IUPACethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)CC(C)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-8(3)16-7(2)5-9(15-16)11(12,13)14/h5,8H,4,6H2,1-3H3
InChIKeyBSSVYGVTMVAKDJ-UHFFFAOYSA-N
MW264.25 g/mol
LogP2.72
Rot. Bonds4

About ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate

ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate (PubChem CID 126964813) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
PubChem CID126964813
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Nameethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
SMILESCCOC(=O)CC(C)n1nc(C(F)(F)F)cc1C
InChIInChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-8(3)16-7(2)5-9(15-16)11(12,13)14/h5,8H,4,6H2,1-3H3
InChIKeyBSSVYGVTMVAKDJ-UHFFFAOYSA-N
XLogP2.72
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N'-hydroxy-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanimidamide
CID 66509602
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
ethyl 3-(3,5-dimethylpyrazol-1-yl)-4,4,4-trifluorobutanoate
CID 132586250
N-(2-methylpropyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534685
N-[2-(diethylamino)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19534882
ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 68745175
2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-prop-2-enylpropanamide
CID 19534633
ethyl 2-(3-methyl-4-nitrophenyl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 58370457
methyl 2-[5-[1-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 19552501
(2S)-1-(azepan-1-yl)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propan-1-one
CID 51390470

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The IUPAC name of ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate (CID 126964813) is ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate.
What is the SMILES notation for ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The canonical SMILES for ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate is CCOC(=O)CC(C)n1nc(C(F)(F)F)cc1C.
What is the InChIKey of ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
The InChIKey is BSSVYGVTMVAKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c1-4-18-10(17)6-8(3)16-7(2)5-9(15-16)11(12,13)14/h5,8H,4,6H2,1-3H3.
What are the key properties of ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate?
ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate has a molecular weight of 264.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate is sourced from PubChem (CID 126964813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).