ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate

C9H15BrN2O2 — CID 170618719

IUPACethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate
SMILESCC.COC(=O)c1c(C)c(Br)nn1C
InChIInChI=1S/C7H9BrN2O2.C2H6/c1-4-5(7(11)12-3)10(2)9-6(4)8;1-2/h1-3H3;1-2H3
InChIKeyJQONPLLPYZCNMT-UHFFFAOYSA-N
MW263.13 g/mol
LogP2.30
Rot. Bonds1

About ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate

ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate (PubChem CID 170618719) has the molecular formula C9H15BrN2O2 and a molecular weight of 263.13 g/mol. Its IUPAC name is ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate
PubChem CID170618719
Molecular FormulaC9H15BrN2O2
Molecular Weight263.13 g/mol
Exact Mass262.03
IUPAC Nameethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate
SMILESCC.COC(=O)c1c(C)c(Br)nn1C
InChIInChI=1S/C7H9BrN2O2.C2H6/c1-4-5(7(11)12-3)10(2)9-6(4)8;1-2/h1-3H3;1-2H3
InChIKeyJQONPLLPYZCNMT-UHFFFAOYSA-N
XLogP2.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.13
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate?
The IUPAC name of ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate (CID 170618719) is ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate?
The canonical SMILES for ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate is CC.COC(=O)c1c(C)c(Br)nn1C.
What is the InChIKey of ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate?
The InChIKey is JQONPLLPYZCNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2.C2H6/c1-4-5(7(11)12-3)10(2)9-6(4)8;1-2/h1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate?
ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate has a molecular weight of 263.13 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-bromo-1,4-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 170618719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).