N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

C31H31N5O4 — CID 1060850

About N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide

N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 1060850) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 1060850
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1
• InChI: InChI=1S/C31H31N5O4/c1-31(2,3)27-20-28(35(33-27)25-12-8-5-9-13-25)32-29(37)22-34(21-24-10-6-4-7-11-24)30(38)19-16-23-14-17-26(18-15-23)36(39)40/h4-20H,21-22H2,1-3H3,(H,32,37)
• InChIKey: QEEHKLIVAFYWEH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide (CID 1060850) is N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is CC(C)(C)c1cc(NC(=O)CN(Cc2ccccc2)C(=O)C=Cc2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)n1.

What is the InChIKey of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is QEEHKLIVAFYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-31(2,3)27-20-28(35(33-27)25-12-8-5-9-13-25)32-29(37)22-34(21-24-10-6-4-7-11-24)30(38)19-16-23-14-17-26(18-15-23)36(39)40/h4-20H,21-22H2,1-3H3,(H,32,37).

What are the key properties of N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide?

N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 537.62 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1060850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).