[1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate

C16H14N4O3S — CID 15171264

IUPAC[1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(C)c1OC(=O)c1ccccc1
InChIInChI=1S/C16H14N4O3S/c1-9-12(13(21)14-10(2)17-19-24-14)15(20(3)18-9)23-16(22)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyHOYOYDJYSKKWDB-UHFFFAOYSA-N
MW342.38 g/mol
LogP2.34
Rot. Bonds4

About [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate

[1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate (PubChem CID 15171264) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate
PubChem CID15171264
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name[1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(C)c1OC(=O)c1ccccc1
InChIInChI=1S/C16H14N4O3S/c1-9-12(13(21)14-10(2)17-19-24-14)15(20(3)18-9)23-16(22)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyHOYOYDJYSKKWDB-UHFFFAOYSA-N
XLogP2.34
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate?
The IUPAC name of [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate (CID 15171264) is [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate.
What is the SMILES notation for [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate?
The canonical SMILES for [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate is Cc1nnsc1C(=O)c1c(C)nn(C)c1OC(=O)c1ccccc1.
What is the InChIKey of [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate?
The InChIKey is HOYOYDJYSKKWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-9-12(13(21)14-10(2)17-19-24-14)15(20(3)18-9)23-16(22)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate?
[1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate has a molecular weight of 342.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-dimethyl-4-(4-methylthiadiazole-5-carbonyl)pyrazol-5-yl] benzoate is sourced from PubChem (CID 15171264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).