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

C12H14BrN3O2S — CID 66116783

IUPAC(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCc2sccc2Br)c1N
InChIInChI=1S/C12H14BrN3O2S/c1-3-8-10(14)11(16(2)15-8)12(17)18-6-9-7(13)4-5-19-9/h4-5H,3,6,14H2,1-2H3
InChIKeyHWIXUZMKQVVUMJ-UHFFFAOYSA-N
MW344.23 g/mol
LogP2.75
Rot. Bonds4

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

(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (PubChem CID 66116783) has the molecular formula C12H14BrN3O2S and a molecular weight of 344.23 g/mol. Its IUPAC name is (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
PubChem CID66116783
Molecular FormulaC12H14BrN3O2S
Molecular Weight344.23 g/mol
Exact Mass343.00
IUPAC Name(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
SMILESCCc1nn(C)c(C(=O)OCc2sccc2Br)c1N
InChIInChI=1S/C12H14BrN3O2S/c1-3-8-10(14)11(16(2)15-8)12(17)18-6-9-7(13)4-5-19-9/h4-5H,3,6,14H2,1-2H3
InChIKeyHWIXUZMKQVVUMJ-UHFFFAOYSA-N
XLogP2.75
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate (CID 66116783) is (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is CCc1nn(C)c(C(=O)OCc2sccc2Br)c1N.
What is the InChIKey of (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
The InChIKey is HWIXUZMKQVVUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2S/c1-3-8-10(14)11(16(2)15-8)12(17)18-6-9-7(13)4-5-19-9/h4-5H,3,6,14H2,1-2H3.
What are the key properties of (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate?
(3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate has a molecular weight of 344.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromothiophen-2-yl)methyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66116783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).