ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate

C14H13N3O2S2 — CID 46889100

IUPACethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccs3)nc2C)[nH]n1
InChIInChI=1S/C14H13N3O2S2/c1-3-19-14(18)10-7-9(16-17-10)12-8(2)15-13(21-12)11-5-4-6-20-11/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyFEBVBWFFBLHDKV-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.75
Rot. Bonds4

About ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate

ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (PubChem CID 46889100) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
PubChem CID46889100
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Nameethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3cccs3)nc2C)[nH]n1
InChIInChI=1S/C14H13N3O2S2/c1-3-19-14(18)10-7-9(16-17-10)12-8(2)15-13(21-12)11-5-4-6-20-11/h4-7H,3H2,1-2H3,(H,16,17)
InChIKeyFEBVBWFFBLHDKV-UHFFFAOYSA-N
XLogP3.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (CID 46889100) is ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3cccs3)nc2C)[nH]n1.
What is the InChIKey of ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The InChIKey is FEBVBWFFBLHDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-3-19-14(18)10-7-9(16-17-10)12-8(2)15-13(21-12)11-5-4-6-20-11/h4-7H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 46889100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).