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

C14H13F3N2O2 — CID 54513433

IUPACethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)12-8-18-19(9(12)2)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyYKTAAGXAOODIBP-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.38
Rot. Bonds3

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

ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 54513433) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID54513433
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)12-8-18-19(9(12)2)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyYKTAAGXAOODIBP-UHFFFAOYSA-N
XLogP3.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 2805607
N-ethyl-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 51335286
ethyl 5-(2-methyl-4-oxobutan-2-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 71568556
N-[3-(aminomethyl)pentan-3-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119571003
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 119384459
N-(2-aminoethyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide;hydrochloride
CID 119384458
N-(2,6-diethylphenyl)-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46514572
N-ethyl-5-methyl-N-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55513631
N-[(2S)-1-aminopropan-2-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 120506039
ethyl 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 46743357
5-methyl-N-[4-(propanoylamino)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55788013
3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 54513433) is ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is YKTAAGXAOODIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-21-13(20)12-8-18-19(9(12)2)11-6-4-5-10(7-11)14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 54513433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).