N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide

C28H38N4O4 — CID 157159004

About N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide

N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide (PubChem CID 157159004) has the molecular formula C28H38N4O4 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
• PubChem CID: 157159004
• Molecular Formula: C28H38N4O4
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.29
• IUPAC Name: N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide
• SMILES: CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NC(=O)C(C)(C)CC)c1
• InChI: InChI=1S/C28H38N4O4/c1-10-28(8,9)26(36)29-19-15-17(31(11-2)12-3)13-14-18(19)21-23(33)22(24(21)34)20-16(4)30-32(25(20)35)27(5,6)7/h13-15,33H,10-12H2,1-9H3,(H,29,36)
• InChIKey: VNISLKUYWPUDCB-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 102.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?

The IUPAC name of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide (CID 157159004) is N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide.

What is the SMILES notation for N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?

The canonical SMILES for N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide is CCN(CC)c1ccc(C2=C(O)C(=C3C(=O)N(C(C)(C)C)N=C3C)C2=O)c(NC(=O)C(C)(C)CC)c1.

What is the InChIKey of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?

The InChIKey is VNISLKUYWPUDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O4/c1-10-28(8,9)26(36)29-19-15-17(31(11-2)12-3)13-14-18(19)21-23(33)22(24(21)34)20-16(4)30-32(25(20)35)27(5,6)7/h13-15,33H,10-12H2,1-9H3,(H,29,36).

What are the key properties of N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide?

N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide has a molecular weight of 494.64 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(1-tert-butyl-3-methyl-5-oxopyrazol-4-ylidene)-2-hydroxy-4-oxocyclobuten-1-yl]-5-(diethylamino)phenyl]-2,2-dimethylbutanamide is sourced from PubChem (CID 157159004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).