ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate

C13H16N2O2S — CID 166101775

IUPACethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Cc1cccs1
InChIInChI=1S/C13H16N2O2S/c1-4-17-13(16)12-11(9(2)15(3)14-12)8-10-6-5-7-18-10/h5-7H,4,8H2,1-3H3
InChIKeyQTTNFRPYLPJLST-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.56
Rot. Bonds4

About ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate

ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate (PubChem CID 166101775) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
PubChem CID166101775
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C)c(C)c1Cc1cccs1
InChIInChI=1S/C13H16N2O2S/c1-4-17-13(16)12-11(9(2)15(3)14-12)8-10-6-5-7-18-10/h5-7H,4,8H2,1-3H3
InChIKeyQTTNFRPYLPJLST-UHFFFAOYSA-N
XLogP2.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3,4-dicarboxylate
CID 170871938
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 63382371
ethyl 1,5-dimethyl-4-(2-methylphenyl)pyrazole-3-carboxylate
CID 54491280
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
CID 75360661
ethyl 1-methyl-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]pyrazole-4-carboxylate
CID 116631787
2-methylpropyl 5-methyl-1-(2-thiophen-2-ylethyl)triazole-4-carboxylate
CID 103112964
ethyl 5-phenyl-3-(thiophen-2-ylmethyl)-1,2-thiazole-4-carboxylate
CID 142742501
ethyl 2-[bis(thiophen-2-ylmethyl)amino]-2-oxoacetate
CID 166273196
ethyl 2-(thiophen-2-ylmethoxy)acetate
CID 60730801
ethyl 5-methyl-2-[(E)-2-thiophen-2-ylethenyl]-1,3-oxazole-4-carboxylate
CID 44557518
ethyl 4-methyl-5-(2-methylpropyl)-6-oxo-1-(thiophen-2-ylmethyl)pyrimidine-2-carboxylate
CID 53348874
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-thiophen-2-ylacetate
CID 7696466

Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate (CID 166101775) is ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C)c(C)c1Cc1cccs1.
What is the InChIKey of ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate?
The InChIKey is QTTNFRPYLPJLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-17-13(16)12-11(9(2)15(3)14-12)8-10-6-5-7-18-10/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate?
ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-4-(thiophen-2-ylmethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 166101775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).