ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

C13H14FN3O2 — CID 22227925

IUPACethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)11-8(2)16-17(12(11)15)10-6-4-9(14)5-7-10/h4-7H,3,15H2,1-2H3
InChIKeyAHIGLEVBRAMYTR-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.08
Rot. Bonds3

About ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate

ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 22227925) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
PubChem CID22227925
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1N
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)11-8(2)16-17(12(11)15)10-6-4-9(14)5-7-10/h4-7H,3,15H2,1-2H3
InChIKeyAHIGLEVBRAMYTR-UHFFFAOYSA-N
XLogP2.08
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate (CID 22227925) is ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ccc(F)cc2)c1N.
What is the InChIKey of ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is AHIGLEVBRAMYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-19-13(18)11-8(2)16-17(12(11)15)10-6-4-9(14)5-7-10/h4-7H,3,15H2,1-2H3.
What are the key properties of ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate?
ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 22227925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).