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

C16H15N3O2S — CID 46889103

IUPACethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2C)[nH]n1
InChIInChI=1S/C16H15N3O2S/c1-3-21-16(20)13-9-12(18-19-13)14-10(2)17-15(22-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyJFVZEOQGIVKLDA-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.69
Rot. Bonds4

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

ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (PubChem CID 46889103) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
PubChem CID46889103
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Nameethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2C)[nH]n1
InChIInChI=1S/C16H15N3O2S/c1-3-21-16(20)13-9-12(18-19-13)14-10(2)17-15(22-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyJFVZEOQGIVKLDA-UHFFFAOYSA-N
XLogP3.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate (CID 46889103) is ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2sc(-c3ccccc3)nc2C)[nH]n1.
What is the InChIKey of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
The InChIKey is JFVZEOQGIVKLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-3-21-16(20)13-9-12(18-19-13)14-10(2)17-15(22-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate?
ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 46889103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).