ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate

C16H17N3O3S — CID 56746402

IUPACethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3sccc3C)oc2C)c1
InChIInChI=1S/C16H17N3O3S/c1-4-21-16(20)12-7-17-19(8-12)9-13-11(3)22-15(18-13)14-10(2)5-6-23-14/h5-8H,4,9H2,1-3H3
InChIKeyIRJFIODTSJOZCG-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.44
Rot. Bonds5

About ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate

ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate (PubChem CID 56746402) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate
PubChem CID56746402
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Nameethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2nc(-c3sccc3C)oc2C)c1
InChIInChI=1S/C16H17N3O3S/c1-4-21-16(20)12-7-17-19(8-12)9-13-11(3)22-15(18-13)14-10(2)5-6-23-14/h5-8H,4,9H2,1-3H3
InChIKeyIRJFIODTSJOZCG-UHFFFAOYSA-N
XLogP3.44
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate (CID 56746402) is ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2nc(-c3sccc3C)oc2C)c1.
What is the InChIKey of ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate?
The InChIKey is IRJFIODTSJOZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-4-21-16(20)12-7-17-19(8-12)9-13-11(3)22-15(18-13)14-10(2)5-6-23-14/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate has a molecular weight of 331.40 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-methyl-2-(3-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 56746402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).