N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide

C37H38N6O2S — CID 67124640

About N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide (PubChem CID 67124640) has the molecular formula C37H38N6O2S and a molecular weight of 630.82 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide
• PubChem CID: 67124640
• Molecular Formula: C37H38N6O2S
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.28
• IUPAC Name: N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide
• SMILES: CCCOc1cccc(-c2nnc3ccc(Sc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)cc4)cn23)c1
• InChI: InChI=1S/C37H38N6O2S/c1-6-20-45-29-9-7-8-27(22-29)36-40-39-33-19-18-31(24-42(33)36)46-30-16-12-26(13-17-30)21-35(44)38-34-23-32(37(3,4)5)41-43(34)28-14-10-25(2)11-15-28/h7-19,22-24H,6,20-21H2,1-5H3,(H,38,44)
• InChIKey: ZAKWALMWXSSMMR-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide?

The IUPAC name of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide (CID 67124640) is N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide.

What is the SMILES notation for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide?

The canonical SMILES for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide is CCCOc1cccc(-c2nnc3ccc(Sc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5-c5ccc(C)cc5)cc4)cn23)c1.

What is the InChIKey of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide?

The InChIKey is ZAKWALMWXSSMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O2S/c1-6-20-45-29-9-7-8-27(22-29)36-40-39-33-19-18-31(24-42(33)36)46-30-16-12-26(13-17-30)21-35(44)38-34-23-32(37(3,4)5)41-43(34)28-14-10-25(2)11-15-28/h7-19,22-24H,6,20-21H2,1-5H3,(H,38,44).

What are the key properties of N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide?

N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide has a molecular weight of 630.82 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-[4-[[3-(3-propoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]acetamide is sourced from PubChem (CID 67124640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).