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

C13H14FN3O2 — CID 135371028

IUPACethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)10-11(17(2)16-12(10)15)8-4-6-9(14)7-5-8/h4-7H,3H2,1-2H3,(H2,15,16)
InChIKeyJHTPDCYBGGUGQZ-UHFFFAOYSA-N
MW263.27 g/mol
LogP1.99
Rot. Bonds3

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

ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate (PubChem CID 135371028) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate
PubChem CID135371028
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Nameethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C)c1-c1ccc(F)cc1
InChIInChI=1S/C13H14FN3O2/c1-3-19-13(18)10-11(17(2)16-12(10)15)8-4-6-9(14)7-5-8/h4-7H,3H2,1-2H3,(H2,15,16)
InChIKeyJHTPDCYBGGUGQZ-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate (CID 135371028) is ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate?
The InChIKey is JHTPDCYBGGUGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-3-19-13(18)10-11(17(2)16-12(10)15)8-4-6-9(14)7-5-8/h4-7H,3H2,1-2H3,(H2,15,16).
What are the key properties of ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate?
ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate has a molecular weight of 263.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-5-(4-fluorophenyl)-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135371028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).