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

C21H15ClN4O3S — CID 70676385

IUPAC[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O3S/c1-12-17(18(27)19-13(2)23-25-30-19)20(26(24-12)16-6-4-3-5-7-16)29-21(28)14-8-10-15(22)11-9-14/h3-11H,1-2H3
InChIKeyUUIGTCCEKRGHLK-UHFFFAOYSA-N
MW438.90 g/mol
LogP4.44
Rot. Bonds5

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

[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate (PubChem CID 70676385) has the molecular formula C21H15ClN4O3S and a molecular weight of 438.90 g/mol. Its IUPAC name is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate
PubChem CID70676385
Molecular FormulaC21H15ClN4O3S
Molecular Weight438.90 g/mol
Exact Mass438.06
IUPAC Name[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate
SMILESCc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O3S/c1-12-17(18(27)19-13(2)23-25-30-19)20(26(24-12)16-6-4-3-5-7-16)29-21(28)14-8-10-15(22)11-9-14/h3-11H,1-2H3
InChIKeyUUIGTCCEKRGHLK-UHFFFAOYSA-N
XLogP4.44
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.44
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] 4-chlorobenzoate?
The IUPAC name of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate (CID 70676385) is [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate.
What is the SMILES notation for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The canonical SMILES for [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate is Cc1nnsc1C(=O)c1c(C)nn(-c2ccccc2)c1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
The InChIKey is UUIGTCCEKRGHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O3S/c1-12-17(18(27)19-13(2)23-25-30-19)20(26(24-12)16-6-4-3-5-7-16)29-21(28)14-8-10-15(22)11-9-14/h3-11H,1-2H3.
What are the key properties of [3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate?
[3-methyl-4-(4-methylthiadiazole-5-carbonyl)-1-phenylpyrazol-5-yl] 4-chlorobenzoate has a molecular weight of 438.90 g/mol, XLogP of 4.44, 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] 4-chlorobenzoate is sourced from PubChem (CID 70676385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).