[1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate

C30H37N7O4 — CID 67019998

About [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate

[1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate (PubChem CID 67019998) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

• Compound Name: [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate
• PubChem CID: 67019998
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate
• SMILES: COc1c(NC(=O)c2ccc(C)c(-n3cc(OC(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1-n1cccn1
• InChI: InChI=1S/C30H37N7O4/c1-19-10-11-20(14-23(19)37-17-25(34-35-37)41-28(39)31-18-29(2,3)4)27(38)33-22-15-21(30(5,6)7)16-24(26(22)40-8)36-13-9-12-32-36/h9-17H,18H2,1-8H3,(H,31,39)(H,33,38)
• InChIKey: URWKDFVCIVQQFR-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 125.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate?

The IUPAC name of [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate (CID 67019998) is [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate.

What is the SMILES notation for [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate?

The canonical SMILES for [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate is COc1c(NC(=O)c2ccc(C)c(-n3cc(OC(=O)NCC(C)(C)C)nn3)c2)cc(C(C)(C)C)cc1-n1cccn1.

What is the InChIKey of [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate?

The InChIKey is URWKDFVCIVQQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-19-10-11-20(14-23(19)37-17-25(34-35-37)41-28(39)31-18-29(2,3)4)27(38)33-22-15-21(30(5,6)7)16-24(26(22)40-8)36-13-9-12-32-36/h9-17H,18H2,1-8H3,(H,31,39)(H,33,38).

What are the key properties of [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate?

[1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate has a molecular weight of 559.67 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[5-[(5-tert-butyl-2-methoxy-3-pyrazol-1-ylphenyl)carbamoyl]-2-methylphenyl]triazol-4-yl] N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 67019998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).