ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate

C13H11F3N2O3 — CID 175260189

IUPACethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)11-10(21-13(14,15)16)8-18(17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyBAUCLWSLBUCGMK-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.95
Rot. Bonds4

About ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate

ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate (PubChem CID 175260189) has the molecular formula C13H11F3N2O3 and a molecular weight of 300.24 g/mol. Its IUPAC name is ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
PubChem CID175260189
Molecular FormulaC13H11F3N2O3
Molecular Weight300.24 g/mol
Exact Mass300.07
IUPAC Nameethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)cc1OC(F)(F)F
InChIInChI=1S/C13H11F3N2O3/c1-2-20-12(19)11-10(21-13(14,15)16)8-18(17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyBAUCLWSLBUCGMK-UHFFFAOYSA-N
XLogP2.95
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyclopropyl-1-phenylpyrazole-3-carboxylate
CID 22267745
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 1-phenyl-4-[(4-pyrazol-1-ylphenyl)methoxy]pyrazole-3-carboxylate
CID 56528108
ethyl 4-[(5-chlorothiophen-2-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868050
ethyl 4-(4-aminophenyl)-1-phenylpyrazole-3-carboxylate
CID 12886956
ethyl 4-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519479
ethyl 4-[2-(2,5-dimethylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750217
ethyl 4-[2-[furan-2-ylmethyl(2,2,2-trifluoroethyl)amino]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55868053
ethyl 1-phenyl-3-(1,2,2,2-tetrafluoro-1-hydroxyethyl)pyrazole-4-carboxylate
CID 163934460
ethyl 4-[2-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 1-(4-aminophenyl)-4-phenylpyrazole-3-carboxylate
CID 89330372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate (CID 175260189) is ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)cc1OC(F)(F)F.
What is the InChIKey of ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate?
The InChIKey is BAUCLWSLBUCGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3/c1-2-20-12(19)11-10(21-13(14,15)16)8-18(17-11)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate?
ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate has a molecular weight of 300.24 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-4-(trifluoromethoxy)pyrazole-3-carboxylate is sourced from PubChem (CID 175260189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).