ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate

C13H9BrF2N4O2 — CID 164784340

IUPACethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(Br)nn1-c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H9BrF2N4O2/c1-2-22-13(21)11-9(18)12(14)19-20(11)10-7(15)3-6(5-17)4-8(10)16/h3-4H,2,18H2,1H3
InChIKeyFZTCJFZUJADGHG-UHFFFAOYSA-N
MW371.14 g/mol
LogP2.54
Rot. Bonds3

About ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate

ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate (PubChem CID 164784340) has the molecular formula C13H9BrF2N4O2 and a molecular weight of 371.14 g/mol. Its IUPAC name is ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate
PubChem CID164784340
Molecular FormulaC13H9BrF2N4O2
Molecular Weight371.14 g/mol
Exact Mass369.99
IUPAC Nameethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(Br)nn1-c1c(F)cc(C#N)cc1F
InChIInChI=1S/C13H9BrF2N4O2/c1-2-22-13(21)11-9(18)12(14)19-20(11)10-7(15)3-6(5-17)4-8(10)16/h3-4H,2,18H2,1H3
InChIKeyFZTCJFZUJADGHG-UHFFFAOYSA-N
XLogP2.54
TPSA93.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-1-(4-cyano-2-ethoxy-6-fluorophenyl)-3-propan-2-ylpyrazole-5-carboxamide
CID 164784442
ethyl 5-cyano-3-fluoro-2-iodobenzoate
CID 131531973
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
methyl 3-amino-4-cyano-1-(4-ethoxycarbonyl-2,6-difluorophenyl)pyrrole-2-carboxylate
CID 168546482
ethyl 2-amino-4-bromo-5-cyano-3-fluorobenzoate
CID 170001741
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile
CID 81283123
ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
CID 102817682
ethyl 1-[(4-cyano-2-fluorophenyl)methyl]-3-methylpyrrole-2-carboxylate
CID 105421773
ethyl 2-bromo-4-cyano-6-methylbenzoate
CID 131571925
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate (CID 164784340) is ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate is CCOC(=O)c1c(N)c(Br)nn1-c1c(F)cc(C#N)cc1F.
What is the InChIKey of ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate?
The InChIKey is FZTCJFZUJADGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N4O2/c1-2-22-13(21)11-9(18)12(14)19-20(11)10-7(15)3-6(5-17)4-8(10)16/h3-4H,2,18H2,1H3.
What are the key properties of ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate?
ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate has a molecular weight of 371.14 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-bromo-1-(4-cyano-2,6-difluorophenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 164784340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).