methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate

C15H13N3O2S — CID 99635936

IUPACmethyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cnn(C)c2)sc1-c1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-18-9-11(8-16-18)14-17-12(15(19)20-2)13(21-14)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyMDEIECBCJTYJAF-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.00
Rot. Bonds3

About methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate

methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate (PubChem CID 99635936) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate
PubChem CID99635936
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Namemethyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2cnn(C)c2)sc1-c1ccccc1
InChIInChI=1S/C15H13N3O2S/c1-18-9-11(8-16-18)14-17-12(15(19)20-2)13(21-14)10-6-4-3-5-7-10/h3-9H,1-2H3
InChIKeyMDEIECBCJTYJAF-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate (CID 99635936) is methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2cnn(C)c2)sc1-c1ccccc1.
What is the InChIKey of methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate?
The InChIKey is MDEIECBCJTYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c1-18-9-11(8-16-18)14-17-12(15(19)20-2)13(21-14)10-6-4-3-5-7-10/h3-9H,1-2H3.
What are the key properties of methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate?
methyl 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate 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 2-(1-methylpyrazol-4-yl)-5-phenyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 99635936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).