ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate

C12H13N3O3S — CID 110472588

IUPACethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)Cc2cccs2)c1N
InChIInChI=1S/C12H13N3O3S/c1-2-18-12(17)9-7-14-15(11(9)13)10(16)6-8-4-3-5-19-8/h3-5,7H,2,6,13H2,1H3
InChIKeyRXDAGSKQOZKKLJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.59
Rot. Bonds4

About ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate

ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate (PubChem CID 110472588) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate
PubChem CID110472588
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)Cc2cccs2)c1N
InChIInChI=1S/C12H13N3O3S/c1-2-18-12(17)9-7-14-15(11(9)13)10(16)6-8-4-3-5-19-8/h3-5,7H,2,6,13H2,1H3
InChIKeyRXDAGSKQOZKKLJ-UHFFFAOYSA-N
XLogP1.59
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-amino-1-[2-(3-methoxyphenyl)acetyl]pyrazole-4-carboxylate
CID 2815824
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
ethyl 5-amino-1-(4-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472549
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
CID 75360661
ethyl 5-amino-1-(3-fluorobenzoyl)pyrazole-4-carboxylate
CID 110472492
ethyl 2-(thionin-2-yl)acetate
CID 174897632
ethyl 5-amino-1-(1,3-thiazol-2-yl)pyrazole-4-carboxylate
CID 14051868
ethyl 5-methyl-2-[(2-thiophen-2-ylacetyl)amino]thiophene-3-carboxylate
CID 17173072
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 4632592
ethyl 5-amino-1-benzylpyrazole-4-carboxylate
CID 785810
diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate (CID 110472588) is ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)Cc2cccs2)c1N.
What is the InChIKey of ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate?
The InChIKey is RXDAGSKQOZKKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-2-18-12(17)9-7-14-15(11(9)13)10(16)6-8-4-3-5-19-8/h3-5,7H,2,6,13H2,1H3.
What are the key properties of ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate?
ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(2-thiophen-2-ylacetyl)pyrazole-4-carboxylate is sourced from PubChem (CID 110472588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).