methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate

C8H9F3N2O2 — CID 121210591

IUPACmethyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCn1nc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C8H9F3N2O2/c1-3-13-5(7(14)15-2)4-6(12-13)8(9,10)11/h4H,3H2,1-2H3
InChIKeyPLGQKJBCMDNPIQ-UHFFFAOYSA-N
MW222.17 g/mol
LogP1.71
Rot. Bonds2

About methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate

methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate (PubChem CID 121210591) has the molecular formula C8H9F3N2O2 and a molecular weight of 222.17 g/mol. Its IUPAC name is methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
PubChem CID121210591
Molecular FormulaC8H9F3N2O2
Molecular Weight222.17 g/mol
Exact Mass222.06
IUPAC Namemethyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate
SMILESCCn1nc(C(F)(F)F)cc1C(=O)OC
InChIInChI=1S/C8H9F3N2O2/c1-3-13-5(7(14)15-2)4-6(12-13)8(9,10)11/h4H,3H2,1-2H3
InChIKeyPLGQKJBCMDNPIQ-UHFFFAOYSA-N
XLogP1.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethoxyphenyl)-1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 5299210
methyl 3-cyclopropyl-1-ethylpyrazole-5-carboxylate
CID 25247505
methyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 90281248
1-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 19623304
1,5-diethyl-3-(trifluoromethyl)pyrazole
CID 88973141
methyl 4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-6-carboxylate
CID 29091010
dipotassium;methyl 3-ethyltriazole-4-carboxylate;carbonate
CID 70106482
1-(2,2-difluoroethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 19622818
tert-butyl N-[2-methyl-1-[5-(3-methylpent-2-enimidoyl)-3-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]carbamate
CID 178058615
methyl 3-bromo-1-(3,3-difluoropropyl)pyrazole-5-carboxylate
CID 171813421
methyl 5-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-1-ethylpyrazole-3-carboxylate
CID 137280267
ethyl 2-[5-bromo-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 68745175

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate (CID 121210591) is methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate is CCn1nc(C(F)(F)F)cc1C(=O)OC.
What is the InChIKey of methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
The InChIKey is PLGQKJBCMDNPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2/c1-3-13-5(7(14)15-2)4-6(12-13)8(9,10)11/h4H,3H2,1-2H3.
What are the key properties of methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate?
methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate has a molecular weight of 222.17 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-3-(trifluoromethyl)pyrazole-5-carboxylate is sourced from PubChem (CID 121210591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).