ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate

C11H11BrN2O2S — CID 170108334

IUPACethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)s2)nc1C
InChIInChI=1S/C11H11BrN2O2S/c1-3-16-11(15)8-6-14(13-7(8)2)10-5-4-9(12)17-10/h4-6H,3H2,1-2H3
InChIKeyTZYSLZWYUIOARP-UHFFFAOYSA-N
MW315.19 g/mol
LogP3.18
Rot. Bonds3

About ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate

ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate (PubChem CID 170108334) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate
PubChem CID170108334
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Nameethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Br)s2)nc1C
InChIInChI=1S/C11H11BrN2O2S/c1-3-16-11(15)8-6-14(13-7(8)2)10-5-4-9(12)17-10/h4-6H,3H2,1-2H3
InChIKeyTZYSLZWYUIOARP-UHFFFAOYSA-N
XLogP3.18
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate (CID 170108334) is ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(Br)s2)nc1C.
What is the InChIKey of ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate?
The InChIKey is TZYSLZWYUIOARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-3-16-11(15)8-6-14(13-7(8)2)10-5-4-9(12)17-10/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate?
ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate has a molecular weight of 315.19 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 170108334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).