ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate

C8H11BrN2O2 — CID 7022226

IUPACethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
InChIKeyCVIBYCFOGAXTBZ-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.67
Rot. Bonds2

About ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate

ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 7022226) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
PubChem CID7022226
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Nameethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)c(C)nn1C
InChIInChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3
InChIKeyCVIBYCFOGAXTBZ-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-chloro-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 1229863
1,3-Dimethyl-5-ethoxycarbonylpyrazole
CID 138576
1,5-Dimethyl-3-ethoxycarbonylpyrazole
CID 138577
4-Bromo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid
CID 2756953
4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylic acid
CID 2779833
Diethyl 1-methyl-1H-pyrazole-3,5-dicarboxylate
CID 517746
ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate
CID 719633
Ethyl 4-formyl-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 22356652
Methyl 4-bromo-1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 56723871
methyl 1,3-dimethyl-1H-pyrazole-5-carboxylate
CID 12218441
Methyl 1-ethyl-3-methyl-1H-pyrazole-5-carboxylate
CID 22167575
Methyl 3-ethynyl-1-methyl-1H-pyrazole-5-carboxylate
CID 45082533

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate (CID 7022226) is ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate is CCOC(=O)c1c(Br)c(C)nn1C.
What is the InChIKey of ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is CVIBYCFOGAXTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-4-13-8(12)7-6(9)5(2)10-11(7)3/h4H2,1-3H3.
What are the key properties of ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate?
ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 7022226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).