ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C13H12F3N3O2 — CID 58851394

IUPACethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)8-3-5-9(6-4-8)19-11(17)7-10(18-19)13(14,15)16/h3-7H,2,17H2,1H3
InChIKeyPETNFAUCMIEVPY-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.65
Rot. Bonds3

About ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate

ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 58851394) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID58851394
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N)cc1
InChIInChI=1S/C13H12F3N3O2/c1-2-21-12(20)8-3-5-9(6-4-8)19-11(17)7-10(18-19)13(14,15)16/h3-7H,2,17H2,1H3
InChIKeyPETNFAUCMIEVPY-UHFFFAOYSA-N
XLogP2.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 58851394) is ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N)cc1.
What is the InChIKey of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is PETNFAUCMIEVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-2-21-12(20)8-3-5-9(6-4-8)19-11(17)7-10(18-19)13(14,15)16/h3-7H,2,17H2,1H3.
What are the key properties of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 299.25 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 58851394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).