ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate

C13H15N3O3S — CID 4765084

IUPACethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NCc2cccs2)nn1C
InChIInChI=1S/C13H15N3O3S/c1-3-19-13(18)11-7-10(15-16(11)2)12(17)14-8-9-5-4-6-20-9/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKeyLIUWYDXUUDJWJM-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.59
Rot. Bonds5

About ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate

ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate (PubChem CID 4765084) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate
PubChem CID4765084
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Nameethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)NCc2cccs2)nn1C
InChIInChI=1S/C13H15N3O3S/c1-3-19-13(18)11-7-10(15-16(11)2)12(17)14-8-9-5-4-6-20-9/h4-7H,3,8H2,1-2H3,(H,14,17)
InChIKeyLIUWYDXUUDJWJM-UHFFFAOYSA-N
XLogP1.59
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate (CID 4765084) is ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate is CCOC(=O)c1cc(C(=O)NCc2cccs2)nn1C.
What is the InChIKey of ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate?
The InChIKey is LIUWYDXUUDJWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-3-19-13(18)11-7-10(15-16(11)2)12(17)14-8-9-5-4-6-20-9/h4-7H,3,8H2,1-2H3,(H,14,17).
What are the key properties of ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate?
ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate has a molecular weight of 293.35 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-3-(thiophen-2-ylmethylcarbamoyl)pyrazole-5-carboxylate is sourced from PubChem (CID 4765084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).