N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide

C27H33N5O4 — CID 42732533

About N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide

N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide (PubChem CID 42732533) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
• PubChem CID: 42732533
• Molecular Formula: C27H33N5O4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.25
• IUPAC Name: N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide
• SMILES: CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H33N5O4/c1-6-7-15-30(26(34)20-12-10-13-21(16-20)32(35)36)18-25(33)28-24-17-23(27(3,4)5)29-31(24)22-14-9-8-11-19(22)2/h8-14,16-17H,6-7,15,18H2,1-5H3,(H,28,33)
• InChIKey: FSWOBTKGDQAODW-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide?

The IUPAC name of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide (CID 42732533) is N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide.

What is the SMILES notation for N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide?

The canonical SMILES for N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide is CCCCN(CC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1C)C(=O)c1cccc([N+](=O)[O-])c1.

What is the InChIKey of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide?

The InChIKey is FSWOBTKGDQAODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-6-7-15-30(26(34)20-12-10-13-21(16-20)32(35)36)18-25(33)28-24-17-23(27(3,4)5)29-31(24)22-14-9-8-11-19(22)2/h8-14,16-17H,6-7,15,18H2,1-5H3,(H,28,33).

What are the key properties of N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide?

N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide has a molecular weight of 491.59 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-N-[2-[[3-tert-butyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-3-nitrobenzamide is sourced from PubChem (CID 42732533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).