ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate

C6H8BrN3O2 — CID 75525002

IUPACethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Br)c1N
InChIInChI=1S/C6H8BrN3O2/c1-2-12-6(11)4-3(8)5(7)10-9-4/h2,8H2,1H3,(H,9,10)
InChIKeyILCPMHDLWQWUDN-UHFFFAOYSA-N
MW234.05 g/mol
LogP0.93
Rot. Bonds2

About ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate

ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate (PubChem CID 75525002) has the molecular formula C6H8BrN3O2 and a molecular weight of 234.05 g/mol. Its IUPAC name is ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
PubChem CID75525002
Molecular FormulaC6H8BrN3O2
Molecular Weight234.05 g/mol
Exact Mass232.98
IUPAC Nameethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Br)c1N
InChIInChI=1S/C6H8BrN3O2/c1-2-12-6(11)4-3(8)5(7)10-9-4/h2,8H2,1H3,(H,9,10)
InChIKeyILCPMHDLWQWUDN-UHFFFAOYSA-N
XLogP0.93
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.05
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
CID 118651490
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethane;ethyl 4,5-dimethyl-1H-pyrazole-3-carboxylate
CID 145047369
ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 5-(ethoxymethyl)-4-ethyl-1H-pyrazole-3-carboxylate
CID 123927688
ethyl 4-(3-ethoxy-3-oxopropyl)-5-methyl-1H-pyrazole-3-carboxylate
CID 156825900
ethyl 5-chloro-2H-triazole-4-carboxylate
CID 6405202
ethyl 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-c]pyridine-3-carboxylate
CID 21056777
ethane;ethyl 5-cyclopropyl-4-methyl-1H-pyrazole-3-carboxylate
CID 166528664
ethyl 4-oxo-5,6-dihydro-1H-cyclopenta[c]pyrazole-3-carboxylate
CID 131456675

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate (CID 75525002) is ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(Br)c1N.
What is the InChIKey of ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate?
The InChIKey is ILCPMHDLWQWUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O2/c1-2-12-6(11)4-3(8)5(7)10-9-4/h2,8H2,1H3,(H,9,10).
What are the key properties of ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate?
ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate has a molecular weight of 234.05 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-bromo-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 75525002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).