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

C7H6BrN3O2 — CID 118651490

IUPACethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Br)c1C#N
InChIInChI=1S/C7H6BrN3O2/c1-2-13-7(12)5-4(3-9)6(8)11-10-5/h2H2,1H3,(H,10,11)
InChIKeyRKNGNLNGZXETRI-UHFFFAOYSA-N
MW244.05 g/mol
LogP1.22
Rot. Bonds2

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

ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate (PubChem CID 118651490) has the molecular formula C7H6BrN3O2 and a molecular weight of 244.05 g/mol. Its IUPAC name is ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
PubChem CID118651490
Molecular FormulaC7H6BrN3O2
Molecular Weight244.05 g/mol
Exact Mass242.96
IUPAC Nameethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c(Br)c1C#N
InChIInChI=1S/C7H6BrN3O2/c1-2-13-7(12)5-4(3-9)6(8)11-10-5/h2H2,1H3,(H,10,11)
InChIKeyRKNGNLNGZXETRI-UHFFFAOYSA-N
XLogP1.22
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 1479416
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ethyl 4-amino-3-bromo-1H-pyrazole-5-carboxylate
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Ethyl 4-bromo-3-fluoro-1H-pyrazole-5-carboxylate
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ethyl 5-bromo-4-(trifluoromethyl)-1H-pyrazole-3-carboxylate
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5-Bromo-4-methyl-1H-pyrazole-3-carboxylic acid
CID 21724017
methyl 4,5-dibromo-1H-pyrazole-3-carboxylate
CID 17024855
methyl 4-bromo-5-iodo-1H-pyrazole-3-carboxylate
CID 15868373
Methyl 5-bromo-4-methyl-1H-pyrazole-3-carboxylate
CID 84684254
Ethyl 3-iodo-4-methyl-1H-pyrazole-5-carboxylate
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CID 92134036

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate (CID 118651490) is ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate is CCOC(=O)c1n[nH]c(Br)c1C#N.
What is the InChIKey of ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate?
The InChIKey is RKNGNLNGZXETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrN3O2/c1-2-13-7(12)5-4(3-9)6(8)11-10-5/h2H2,1H3,(H,10,11).
What are the key properties of ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate?
ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate has a molecular weight of 244.05 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-4-cyano-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 118651490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).