ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

C16H14F6N2O2 — CID 88925181

IUPACethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)(F)F
InChIInChI=1S/C16H14F6N2O2/c1-3-26-14(25)12-11(23-24(2)13(12)16(20,21)22)8-9-5-4-6-10(7-9)15(17,18)19/h4-7H,3,8H2,1-2H3
InChIKeySWUUDUDCEIOPAJ-UHFFFAOYSA-N
MW380.29 g/mol
LogP4.23
Rot. Bonds4

About ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate

ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (PubChem CID 88925181) has the molecular formula C16H14F6N2O2 and a molecular weight of 380.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
PubChem CID88925181
Molecular FormulaC16H14F6N2O2
Molecular Weight380.29 g/mol
Exact Mass380.10
IUPAC Nameethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)(F)F
InChIInChI=1S/C16H14F6N2O2/c1-3-26-14(25)12-11(23-24(2)13(12)16(20,21)22)8-9-5-4-6-10(7-9)15(17,18)19/h4-7H,3,8H2,1-2H3
InChIKeySWUUDUDCEIOPAJ-UHFFFAOYSA-N
XLogP4.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carboxylate
CID 129030879
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
ethyl 7-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 71477870
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
ethyl 3-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-1H-pyrazole-4-carboxylate
CID 156735657
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
ethyl 1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxylate
CID 70922437
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
2-methyl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxylic acid
CID 149120957
ethyl 4-[4-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-5-yl]-2-(trifluoromethyl)benzoate
CID 162621143
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate (CID 88925181) is ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1c(Cc2cccc(C(F)(F)F)c2)nn(C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
The InChIKey is SWUUDUDCEIOPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N2O2/c1-3-26-14(25)12-11(23-24(2)13(12)16(20,21)22)8-9-5-4-6-10(7-9)15(17,18)19/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate?
ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate has a molecular weight of 380.29 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 88925181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).