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

C13H11F4N3O2 — CID 148900952

IUPACethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N)c(F)c1
InChIInChI=1S/C13H11F4N3O2/c1-2-22-12(21)7-3-4-9(8(14)5-7)20-11(18)6-10(19-20)13(15,16)17/h3-6H,2,18H2,1H3
InChIKeyPGTXTSDRZLAQGW-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.79
Rot. Bonds3

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

ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate (PubChem CID 148900952) has the molecular formula C13H11F4N3O2 and a molecular weight of 317.24 g/mol. Its IUPAC name is ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
PubChem CID148900952
Molecular FormulaC13H11F4N3O2
Molecular Weight317.24 g/mol
Exact Mass317.08
IUPAC Nameethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N)c(F)c1
InChIInChI=1S/C13H11F4N3O2/c1-2-22-12(21)7-3-4-9(8(14)5-7)20-11(18)6-10(19-20)13(15,16)17/h3-6H,2,18H2,1H3
InChIKeyPGTXTSDRZLAQGW-UHFFFAOYSA-N
XLogP2.79
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.79
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]-3-fluorobenzoate?
The IUPAC name of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate (CID 148900952) is ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate.
What is the SMILES notation for ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
The canonical SMILES for ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate is CCOC(=O)c1ccc(-n2nc(C(F)(F)F)cc2N)c(F)c1.
What is the InChIKey of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
The InChIKey is PGTXTSDRZLAQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F4N3O2/c1-2-22-12(21)7-3-4-9(8(14)5-7)20-11(18)6-10(19-20)13(15,16)17/h3-6H,2,18H2,1H3.
What are the key properties of ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate?
ethyl 4-[5-amino-3-(trifluoromethyl)pyrazol-1-yl]-3-fluorobenzoate has a molecular weight of 317.24 g/mol, XLogP of 2.79, 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]-3-fluorobenzoate is sourced from PubChem (CID 148900952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).