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

C14H13F3N2O2 — CID 22768199

IUPACethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)11-8-19(2)18-12(11)9-5-4-6-10(7-9)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyBRMCOYTUEODVCM-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.28
Rot. Bonds3

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

ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (PubChem CID 22768199) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
PubChem CID22768199
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(C)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13F3N2O2/c1-3-21-13(20)11-8-19(2)18-12(11)9-5-4-6-10(7-9)14(15,16)17/h4-8H,3H2,1-2H3
InChIKeyBRMCOYTUEODVCM-UHFFFAOYSA-N
XLogP3.28
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 ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate (CID 22768199) is ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cn(C)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is BRMCOYTUEODVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-3-21-13(20)11-8-19(2)18-12(11)9-5-4-6-10(7-9)14(15,16)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate?
ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 22768199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).