thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate

C12H15N3O2S — CID 66123924

IUPACthiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(N)c1C(=O)OCc1ccsc1
InChIInChI=1S/C12H15N3O2S/c1-3-15-11(10(13)8(2)14-15)12(16)17-6-9-4-5-18-7-9/h4-5,7H,3,6,13H2,1-2H3
InChIKeyZCGPHJOMJOEZBQ-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.21
Rot. Bonds4

About thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate

thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 66123924) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namethiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID66123924
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Namethiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(N)c1C(=O)OCc1ccsc1
InChIInChI=1S/C12H15N3O2S/c1-3-15-11(10(13)8(2)14-15)12(16)17-6-9-4-5-18-7-9/h4-5,7H,3,6,13H2,1-2H3
InChIKeyZCGPHJOMJOEZBQ-UHFFFAOYSA-N
XLogP2.21
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate (CID 66123924) is thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate is CCn1nc(C)c(N)c1C(=O)OCc1ccsc1.
What is the InChIKey of thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is ZCGPHJOMJOEZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-3-15-11(10(13)8(2)14-15)12(16)17-6-9-4-5-18-7-9/h4-5,7H,3,6,13H2,1-2H3.
What are the key properties of thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate?
thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 265.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-3-ylmethyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 66123924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).