N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide

C30H38ClN7O4 — CID 20690059

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide (PubChem CID 20690059) has the molecular formula C30H38ClN7O4 and a molecular weight of 596.13 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide
• PubChem CID: 20690059
• Molecular Formula: C30H38ClN7O4
• Molecular Weight: 596.13 g/mol
• Exact Mass: 595.27
• IUPAC Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide
• SMILES: Cc1cccc(NC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1O
• InChI: InChI=1S/C30H38ClN7O4/c1-17-12-11-14-19(23(17)40)33-27(41)32-18-13-9-10-15-20(18)42-16-21(39)34-30(7,8)29(5,6)26-36-35-25-22(31)24(28(2,3)4)37-38(25)26/h9-15,37,40H,16H2,1-8H3,(H,34,39)(H2,32,33,41)
• InChIKey: OGMNQXUPBGIVLL-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 145.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.13
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide?

The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide (CID 20690059) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide.

What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide?

The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide is Cc1cccc(NC(=O)Nc2ccccc2OCC(=O)NC(C)(C)C(C)(C)c2nnc3c(Cl)c(C(C)(C)C)[nH]n23)c1O.

What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide?

The InChIKey is OGMNQXUPBGIVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN7O4/c1-17-12-11-14-19(23(17)40)33-27(41)32-18-13-9-10-15-20(18)42-16-21(39)34-30(7,8)29(5,6)26-36-35-25-22(31)24(28(2,3)4)37-38(25)26/h9-15,37,40H,16H2,1-8H3,(H,34,39)(H2,32,33,41).

What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide?

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide has a molecular weight of 596.13 g/mol, XLogP of 5.92, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-[(2-hydroxy-3-methylphenyl)carbamoylamino]phenoxy]acetamide is sourced from PubChem (CID 20690059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).