N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide

C29H36N4O5 — CID 3503142

About N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (PubChem CID 3503142) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
• PubChem CID: 3503142
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H36N4O5/c1-6-7-8-15-32(28(35)20-9-14-23-24(16-20)38-19-37-23)18-27(34)30-26-17-25(29(2,3)4)31-33(26)21-10-12-22(36-5)13-11-21/h9-14,16-17H,6-8,15,18-19H2,1-5H3,(H,30,34)
• InChIKey: CGXVJSNZOQFZBW-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide (CID 3503142) is N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is CCCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(OC)cc1)C(=O)c1ccc2c(c1)OCO2.

What is the InChIKey of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?

The InChIKey is CGXVJSNZOQFZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-6-7-8-15-32(28(35)20-9-14-23-24(16-20)38-19-37-23)18-27(34)30-26-17-25(29(2,3)4)31-33(26)21-10-12-22(36-5)13-11-21/h9-14,16-17H,6-8,15,18-19H2,1-5H3,(H,30,34).

What are the key properties of N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide?

N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3503142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).