2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide

C25H25N7O3S — CID 67095035

About 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide (PubChem CID 67095035) has the molecular formula C25H25N7O3S and a molecular weight of 503.59 g/mol. Its IUPAC name is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide
• PubChem CID: 67095035
• Molecular Formula: C25H25N7O3S
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide
• SMILES: Cc1cccc(-n2nnnc2SCC(=O)Nc2ccnn2C(Cc2ccccc2)C2=COCO2)c1C
• InChI: InChI=1S/C25H25N7O3S/c1-17-7-6-10-20(18(17)2)32-25(28-29-30-32)36-15-24(33)27-23-11-12-26-31(23)21(22-14-34-16-35-22)13-19-8-4-3-5-9-19/h3-12,14,21H,13,15-16H2,1-2H3,(H,27,33)
• InChIKey: FOAZCEIAFJFMRK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 108.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide?

The IUPAC name of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide (CID 67095035) is 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide.

What is the SMILES notation for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide?

The canonical SMILES for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide is Cc1cccc(-n2nnnc2SCC(=O)Nc2ccnn2C(Cc2ccccc2)C2=COCO2)c1C.

What is the InChIKey of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide?

The InChIKey is FOAZCEIAFJFMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3S/c1-17-7-6-10-20(18(17)2)32-25(28-29-30-32)36-15-24(33)27-23-11-12-26-31(23)21(22-14-34-16-35-22)13-19-8-4-3-5-9-19/h3-12,14,21H,13,15-16H2,1-2H3,(H,27,33).

What are the key properties of 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide?

2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide has a molecular weight of 503.59 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 67095035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).