1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide

C22H20ClN5OS — CID 46629111

About 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide

1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide (PubChem CID 46629111) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
• PubChem CID: 46629111
• Molecular Formula: C22H20ClN5OS
• Molecular Weight: 437.96 g/mol
• Exact Mass: 437.11
• IUPAC Name: 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
• SMILES: CC(C)c1nnc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)s1
• InChI: InChI=1S/C22H20ClN5OS/c1-14(2)21-25-26-22(30-21)24-20(29)18-13-28(12-15-6-4-3-5-7-15)27-19(18)16-8-10-17(23)11-9-16/h3-11,13-14H,12H2,1-2H3,(H,24,26,29)
• InChIKey: QYPODRNVBCYMPD-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.96
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide (CID 46629111) is 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide is CC(C)c1nnc(NC(=O)c2cn(Cc3ccccc3)nc2-c2ccc(Cl)cc2)s1.

What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

The InChIKey is QYPODRNVBCYMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-14(2)21-25-26-22(30-21)24-20(29)18-13-28(12-15-6-4-3-5-7-15)27-19(18)16-8-10-17(23)11-9-16/h3-11,13-14H,12H2,1-2H3,(H,24,26,29).

What are the key properties of 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide?

1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide has a molecular weight of 437.96 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-(4-chlorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 46629111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).