ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

C13H12N4O2S — CID 687426

IUPACethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C13H12N4O2S/c1-2-19-12(18)8-7-15-17(11(8)14)13-16-9-5-3-4-6-10(9)20-13/h3-7H,2,14H2,1H3
InChIKeyLIEMNSUQOUBJOG-UHFFFAOYSA-N
MW288.33 g/mol
LogP2.24
Rot. Bonds3

About ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate

ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (PubChem CID 687426) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
PubChem CID687426
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Nameethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccccc3s2)c1N
InChIInChI=1S/C13H12N4O2S/c1-2-19-12(18)8-7-15-17(11(8)14)13-16-9-5-3-4-6-10(9)20-13/h3-7H,2,14H2,1H3
InChIKeyLIEMNSUQOUBJOG-UHFFFAOYSA-N
XLogP2.24
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate (CID 687426) is ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccccc3s2)c1N.
What is the InChIKey of ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
The InChIKey is LIEMNSUQOUBJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-2-19-12(18)8-7-15-17(11(8)14)13-16-9-5-3-4-6-10(9)20-13/h3-7H,2,14H2,1H3.
What are the key properties of ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate has a molecular weight of 288.33 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(1,3-benzothiazol-2-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 687426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).