[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate

C21H16N4O3S — CID 70676219

IUPAC[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H16N4O3S/c1-13-17(18(26)19-14(2)22-24-29-19)20(25(23-13)16-11-7-4-8-12-16)28-21(27)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyWXTVESHAGKZWSA-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.79
Rot. Bonds5

About [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate

[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate (PubChem CID 70676219) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate
PubChem CID70676219
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C21H16N4O3S/c1-13-17(18(26)19-14(2)22-24-29-19)20(25(23-13)16-11-7-4-8-12-16)28-21(27)15-9-5-3-6-10-15/h3-12H,1-2H3
InChIKeyWXTVESHAGKZWSA-UHFFFAOYSA-N
XLogP3.79
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate?
The IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate (CID 70676219) is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate.
What is the SMILES notation for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate?
The canonical SMILES for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate is Cc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate?
The InChIKey is WXTVESHAGKZWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c1-13-17(18(26)19-14(2)22-24-29-19)20(25(23-13)16-11-7-4-8-12-16)28-21(27)15-9-5-3-6-10-15/h3-12H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate?
[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate has a molecular weight of 404.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] benzoate is sourced from PubChem (CID 70676219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).