2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

C20H18BrN7O2S — CID 3440252

About 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (PubChem CID 3440252) has the molecular formula C20H18BrN7O2S and a molecular weight of 500.38 g/mol. Its IUPAC name is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• PubChem CID: 3440252
• Molecular Formula: C20H18BrN7O2S
• Molecular Weight: 500.38 g/mol
• Exact Mass: 499.04
• IUPAC Name: 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• SMILES: Cc1c(NC(=O)CSc2nnnn2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H18BrN7O2S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-31-20-23-24-25-27(20)15-10-8-14(21)9-11-15/h3-11H,12H2,1-2H3,(H,22,29)
• InChIKey: SGLPCZPAYKZQDK-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The IUPAC name of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide (CID 3440252) is 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide.

What is the SMILES notation for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The canonical SMILES for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is Cc1c(NC(=O)CSc2nnnn2-c2ccc(Br)cc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

The InChIKey is SGLPCZPAYKZQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O2S/c1-13-18(19(30)28(26(13)2)16-6-4-3-5-7-16)22-17(29)12-31-20-23-24-25-27(20)15-10-8-14(21)9-11-15/h3-11H,12H2,1-2H3,(H,22,29).

What are the key properties of 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide?

2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide has a molecular weight of 500.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-bromophenyl)tetrazol-5-yl]sulfanyl-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 3440252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).