methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate

C15H13N3O2S — CID 122156362

IUPACmethyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2csc(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C15H13N3O2S/c1-18-8-12(7-16-18)14-17-13(9-21-14)10-4-3-5-11(6-10)15(19)20-2/h3-9H,1-2H3
InChIKeyCPIWFYDIRCVXJJ-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.00
Rot. Bonds3

About methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate

methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate (PubChem CID 122156362) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
PubChem CID122156362
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate
SMILESCOC(=O)c1cccc(-c2csc(-c3cnn(C)c3)n2)c1
InChIInChI=1S/C15H13N3O2S/c1-18-8-12(7-16-18)14-17-13(9-21-14)10-4-3-5-11(6-10)15(19)20-2/h3-9H,1-2H3
InChIKeyCPIWFYDIRCVXJJ-UHFFFAOYSA-N
XLogP3.00
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate?
The IUPAC name of methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate (CID 122156362) is methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate is COC(=O)c1cccc(-c2csc(-c3cnn(C)c3)n2)c1.
What is the InChIKey of methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate?
The InChIKey is CPIWFYDIRCVXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-18-8-12(7-16-18)14-17-13(9-21-14)10-4-3-5-11(6-10)15(19)20-2/h3-9H,1-2H3.
What are the key properties of methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate?
methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate has a molecular weight of 299.36 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 122156362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).