ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate

C14H18BrN3O2S — CID 81496774

IUPACethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(c2cc(Br)cs2)C(N)CC)c1
InChIInChI=1S/C14H18BrN3O2S/c1-3-11(16)13(12-5-10(15)8-21-12)18-7-9(6-17-18)14(19)20-4-2/h5-8,11,13H,3-4,16H2,1-2H3
InChIKeyBDXWQTSTJMCDOY-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.21
Rot. Bonds6

About ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate

ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate (PubChem CID 81496774) has the molecular formula C14H18BrN3O2S and a molecular weight of 372.29 g/mol. Its IUPAC name is ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate
PubChem CID81496774
Molecular FormulaC14H18BrN3O2S
Molecular Weight372.29 g/mol
Exact Mass371.03
IUPAC Nameethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(c2cc(Br)cs2)C(N)CC)c1
InChIInChI=1S/C14H18BrN3O2S/c1-3-11(16)13(12-5-10(15)8-21-12)18-7-9(6-17-18)14(19)20-4-2/h5-8,11,13H,3-4,16H2,1-2H3
InChIKeyBDXWQTSTJMCDOY-UHFFFAOYSA-N
XLogP3.21
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate (CID 81496774) is ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(c2cc(Br)cs2)C(N)CC)c1.
What is the InChIKey of ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate?
The InChIKey is BDXWQTSTJMCDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2S/c1-3-11(16)13(12-5-10(15)8-21-12)18-7-9(6-17-18)14(19)20-4-2/h5-8,11,13H,3-4,16H2,1-2H3.
What are the key properties of ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate?
ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-amino-1-(4-bromothiophen-2-yl)butyl]pyrazole-4-carboxylate is sourced from PubChem (CID 81496774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).