ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate

C15H12F6N2O2 — CID 2805607

IUPACethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C15H12F6N2O2/c1-3-25-13(24)12-7-22-23(8(12)2)11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h4-7H,3H2,1-2H3
InChIKeyPTMUDVRUKUNELC-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.40
Rot. Bonds3

About ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 2805607) has the molecular formula C15H12F6N2O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID2805607
Molecular FormulaC15H12F6N2O2
Molecular Weight366.26 g/mol
Exact Mass366.08
IUPAC Nameethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C15H12F6N2O2/c1-3-25-13(24)12-7-22-23(8(12)2)11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h4-7H,3H2,1-2H3
InChIKeyPTMUDVRUKUNELC-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 5-amino-1-(3,5-difluorophenyl)pyrazole-4-carboxylate
CID 83808189
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 71568556
ethyl 1-(4-fluoro-2-methylphenyl)-5-methylpyrazole-4-carboxylate
CID 55258068
ethyl 5-methyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 2741473
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
N-[3-(aminomethyl)pentan-3-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119571003
ethyl 1-[5-(hydroxymethyl)-2-pyridinyl]-5-methylpyrazole-4-carboxylate
CID 86692597

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate (CID 2805607) is ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is PTMUDVRUKUNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2/c1-3-25-13(24)12-7-22-23(8(12)2)11-5-9(14(16,17)18)4-10(6-11)15(19,20)21/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 2805607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).