ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate

C12H11BrFN3O2 — CID 81497470

IUPACethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(F)c(Br)cc2N)c1
InChIInChI=1S/C12H11BrFN3O2/c1-2-19-12(18)7-5-16-17(6-7)11-4-9(14)8(13)3-10(11)15/h3-6H,2,15H2,1H3
InChIKeyGFVWLJXEYITURU-UHFFFAOYSA-N
MW328.14 g/mol
LogP2.53
Rot. Bonds3

About ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate

ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate (PubChem CID 81497470) has the molecular formula C12H11BrFN3O2 and a molecular weight of 328.14 g/mol. Its IUPAC name is ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
PubChem CID81497470
Molecular FormulaC12H11BrFN3O2
Molecular Weight328.14 g/mol
Exact Mass327.00
IUPAC Nameethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(F)c(Br)cc2N)c1
InChIInChI=1S/C12H11BrFN3O2/c1-2-19-12(18)7-5-16-17(6-7)11-4-9(14)8(13)3-10(11)15/h3-6H,2,15H2,1H3
InChIKeyGFVWLJXEYITURU-UHFFFAOYSA-N
XLogP2.53
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate (CID 81497470) is ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(F)c(Br)cc2N)c1.
What is the InChIKey of ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate?
The InChIKey is GFVWLJXEYITURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFN3O2/c1-2-19-12(18)7-5-16-17(6-7)11-4-9(14)8(13)3-10(11)15/h3-6H,2,15H2,1H3.
What are the key properties of ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate?
ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate has a molecular weight of 328.14 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-4-bromo-5-fluorophenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81497470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).