N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

C28H27ClN4O4 — CID 11283776

About N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide

N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (PubChem CID 11283776) has the molecular formula C28H27ClN4O4 and a molecular weight of 519.00 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
• PubChem CID: 11283776
• Molecular Formula: C28H27ClN4O4
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.17
• IUPAC Name: N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide
• SMILES: CC(=O)N1N=C(c2ccc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)cc2)CC1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H27ClN4O4/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)30-22-14-10-19(11-15-22)24-16-26(32(31-24)18(3)34)23-6-4-5-7-25(23)33(36)37/h4-15,17,26-27H,16H2,1-3H3,(H,30,35)
• InChIKey: QWHCSDJBVAXUKJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 104.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?

The IUPAC name of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide (CID 11283776) is N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide.

What is the SMILES notation for N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?

The canonical SMILES for N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is CC(=O)N1N=C(c2ccc(NC(=O)C(c3ccc(Cl)cc3)C(C)C)cc2)CC1c1ccccc1[N+](=O)[O-].

What is the InChIKey of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?

The InChIKey is QWHCSDJBVAXUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O4/c1-17(2)27(20-8-12-21(29)13-9-20)28(35)30-22-14-10-19(11-15-22)24-16-26(32(31-24)18(3)34)23-6-4-5-7-25(23)33(36)37/h4-15,17,26-27H,16H2,1-3H3,(H,30,35).

What are the key properties of N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide?

N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide has a molecular weight of 519.00 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2-(4-chlorophenyl)-3-methylbutanamide is sourced from PubChem (CID 11283776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).