methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate

C12H11N3O2S — CID 6483975

IUPACmethyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC#N)nc1-c1cccs1
InChIInChI=1S/C12H11N3O2S/c1-17-12(16)9-8-15(6-3-5-13)14-11(9)10-4-2-7-18-10/h2,4,7-8H,3,6H2,1H3
InChIKeyKABHLNGATLRLBS-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.31
Rot. Bonds4

About methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate

methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 6483975) has the molecular formula C12H11N3O2S and a molecular weight of 261.31 g/mol. Its IUPAC name is methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID6483975
Molecular FormulaC12H11N3O2S
Molecular Weight261.31 g/mol
Exact Mass261.06
IUPAC Namemethyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCOC(=O)c1cn(CCC#N)nc1-c1cccs1
InChIInChI=1S/C12H11N3O2S/c1-17-12(16)9-8-15(6-3-5-13)14-11(9)10-4-2-7-18-10/h2,4,7-8H,3,6H2,1H3
InChIKeyKABHLNGATLRLBS-UHFFFAOYSA-N
XLogP2.31
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate (CID 6483975) is methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate is COC(=O)c1cn(CCC#N)nc1-c1cccs1.
What is the InChIKey of methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is KABHLNGATLRLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2S/c1-17-12(16)9-8-15(6-3-5-13)14-11(9)10-4-2-7-18-10/h2,4,7-8H,3,6H2,1H3.
What are the key properties of methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate?
methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 261.31 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 6483975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).