3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C28H26N4O7 — CID 170882576

About 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 170882576) has the molecular formula C28H26N4O7 and a molecular weight of 530.54 g/mol. Its IUPAC name is 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• PubChem CID: 170882576
• Molecular Formula: C28H26N4O7
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.18
• IUPAC Name: 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
• SMILES: Cc1nn(Cc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)c(C)c1[N+](=O)[O-]
• InChI: InChI=1S/C28H26N4O7/c1-16-26(32(36)37)17(2)31(30-16)14-19-12-11-18(39-19)13-25(27(33)34)29-28(35)38-15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,24-25H,13-15H2,1-2H3,(H,29,35)(H,33,34)
• InChIKey: VIJIVLXVNVDVBW-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 149.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The IUPAC name of 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 170882576) is 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

What is the SMILES notation for 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The canonical SMILES for 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is Cc1nn(Cc2ccc(CC(NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)o2)c(C)c1[N+](=O)[O-].

What is the InChIKey of 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

The InChIKey is VIJIVLXVNVDVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O7/c1-16-26(32(36)37)17(2)31(30-16)14-19-12-11-18(39-19)13-25(27(33)34)29-28(35)38-15-24-22-9-5-3-7-20(22)21-8-4-6-10-23(21)24/h3-12,24-25H,13-15H2,1-2H3,(H,29,35)(H,33,34).

What are the key properties of 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?

3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 530.54 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 170882576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).