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

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Related Compounds

methyl 3-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate
CID 80555016
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
methyl 3-[2-[3-[[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]phenyl]ethynyl]benzoate
CID 55788748
2-(3-bromophenyl)-4-(1-methylpyrazol-4-yl)-1,3-thiazole
CID 79004047
methyl 3-methyl-4-[[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methylamino]benzoate
CID 75380538
[4-(1-methylpyrazol-4-yl)-1,3-thiazol-2-yl]-phenylmethanone
CID 55201232
methyl 3-(1-methylpyrazol-4-yl)quinoline-6-carboxylate
CID 141370295
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 55818192
N-(2-benzamidophenyl)-2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 55933624
methyl 4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzoate;hydrobromide
CID 18613847
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913

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).