ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate

C15H15F3N2O2 — CID 139218877

IUPACethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
SMILESCCOC(=O)CCc1cc(C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C15H15F3N2O2/c1-2-22-14(21)9-8-11-10-13(15(16,17)18)20(19-11)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3
InChIKeyXKNRIMLXJMPIIV-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.39
Rot. Bonds5

About ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate

ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate (PubChem CID 139218877) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
PubChem CID139218877
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nameethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
SMILESCCOC(=O)CCc1cc(C(F)(F)F)n(-c2ccccc2)n1
InChIInChI=1S/C15H15F3N2O2/c1-2-22-14(21)9-8-11-10-13(15(16,17)18)20(19-11)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3
InChIKeyXKNRIMLXJMPIIV-UHFFFAOYSA-N
XLogP3.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]-2-(N-hydroxyimino)acetate
CID 9698942
Methyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate
CID 139218876
Ethyl 2-[5-(3,5-dimethylpyrazol-1-yl)-2-fluorophenyl]-2,2-difluoroacetate
CID 162398156
[7-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]anilino]-7-oxoheptyl] N-tert-butylcarbamate
CID 53987153
Ethyl {4-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]phenyl}acetate
CID 57762789
Ethyl[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]acetate
CID 60652879
3-[2-methyl-5-(4-trifluoromethyl-phenyl)-2H-pyrazol-3-yl]-propionic acid ethyl ester
CID 69282485
3,5-Dimethyl-1-(alpha,alpha,alpha-trifluoro-m-tolyl)-pyrazol-4-acetic acid ethyl ester
CID 70546961
3-(1-(4-fluorophenyl)-3-propyl-1H-pyrazol-5-yl)propanal
CID 86639936
3-(1-(4-fluorophenyl)-3-butyl-1H-pyrazol-5-yl)propanal
CID 86639947
3-[3-Propyl-1-(2,3,4-trifluorophenyl)pyrazol-5-yl]propanal
CID 87496932
Methyl 5,5-difluoro-2-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]cyclohexane-1-carboxylate
CID 118309060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate (CID 139218877) is ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate is CCOC(=O)CCc1cc(C(F)(F)F)n(-c2ccccc2)n1.
What is the InChIKey of ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
The InChIKey is XKNRIMLXJMPIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-2-22-14(21)9-8-11-10-13(15(16,17)18)20(19-11)12-6-4-3-5-7-12/h3-7,10H,2,8-9H2,1H3.
What are the key properties of ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate?
ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate has a molecular weight of 312.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]propanoate is sourced from PubChem (CID 139218877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).