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

C8H10BrN3O3 — CID 146095681

IUPACethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NC(C)=O)c1Br
InChIInChI=1S/C8H10BrN3O3/c1-3-15-8(14)6-5(9)7(12-11-6)10-4(2)13/h3H2,1-2H3,(H2,10,11,12,13)
InChIKeyYOUNMXCSGNGJHF-UHFFFAOYSA-N
MW276.09 g/mol
LogP1.31
Rot. Bonds3

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

ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate (PubChem CID 146095681) has the molecular formula C8H10BrN3O3 and a molecular weight of 276.09 g/mol. Its IUPAC name is ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate
PubChem CID146095681
Molecular FormulaC8H10BrN3O3
Molecular Weight276.09 g/mol
Exact Mass274.99
IUPAC Nameethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]nc(NC(C)=O)c1Br
InChIInChI=1S/C8H10BrN3O3/c1-3-15-8(14)6-5(9)7(12-11-6)10-4(2)13/h3H2,1-2H3,(H2,10,11,12,13)
InChIKeyYOUNMXCSGNGJHF-UHFFFAOYSA-N
XLogP1.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.09
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;ethyl 5-bromo-1H-pyrazole-3-carboxylate
CID 169144775
ethyl 2-acetamido-6-methylpyridine-3-carboxylate
CID 12910047
ethyl 5-acetamido-4-bromo-3-methylthiophene-2-carboxylate
CID 153387772
ethyl 3-acetamido-1-methylpyrazole-4-carboxylate
CID 11572025
ethyl 3-[(4-chlorobenzoyl)amino]-4-cyclopropyl-1H-pyrazole-5-carboxylate
CID 138012627
ethyl N-[[4-bromo-5-(hydroxymethyl)-1H-pyrazol-3-yl]carbamothioyl]carbamate
CID 171806539
ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 71608134
ethyl 4-bromo-5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 71308089
ethyl 3-acetamido-6-bromopyridine-2-carboxylate
CID 90044467
ethyl 5-bromo-6-oxo-1H-pyrazine-3-carboxylate
CID 117272850
diethyl 3-bromo-5-[4-bromo-3,5-bis(ethoxycarbonyl)-1H-pyrrol-2-yl]-1H-pyrrole-2,4-dicarboxylate
CID 102360742
ethane;ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 144671830

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate (CID 146095681) is ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]nc(NC(C)=O)c1Br.
What is the InChIKey of ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate?
The InChIKey is YOUNMXCSGNGJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O3/c1-3-15-8(14)6-5(9)7(12-11-6)10-4(2)13/h3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate?
ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate has a molecular weight of 276.09 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-4-bromo-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 146095681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).