QPJCBZHXJLRLML-UHFFFAOYSA-N

C₂₄H₁₇F₃N₄O₅ — CID 46234714

About QPJCBZHXJLRLML-UHFFFAOYSA-N

QPJCBZHXJLRLML-UHFFFAOYSA-N (PubChem CID 46234714) has the molecular formula C₂₄H₁₇F₃N₄O₅ and a molecular weight of 498.42 g/mol. Its IUPAC name is ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

Molecular Properties

• Compound Name: QPJCBZHXJLRLML-UHFFFAOYSA-N
• PubChem CID: 46234714
• Molecular Formula: C₂₄H₁₇F₃N₄O₅
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.12
• IUPAC Name: ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
• SMILES: CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12
• InChI: InChI=1S/C24H17F3N4O5/c1-2-36-23(33)21-17-9-5-14(12-19(17)29-30-21)13-3-7-16(8-4-13)28-22(32)15-6-10-20(31(34)35)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,28,32)(H,29,30)
• InChIKey: QPJCBZHXJLRLML-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 127.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
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 QPJCBZHXJLRLML-UHFFFAOYSA-N?

The IUPAC name of QPJCBZHXJLRLML-UHFFFAOYSA-N (CID 46234714) is ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.

What is the SMILES notation for QPJCBZHXJLRLML-UHFFFAOYSA-N?

The canonical SMILES for QPJCBZHXJLRLML-UHFFFAOYSA-N is CCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12.

What is the InChIKey of QPJCBZHXJLRLML-UHFFFAOYSA-N?

The InChIKey is QPJCBZHXJLRLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O5/c1-2-36-23(33)21-17-9-5-14(12-19(17)29-30-21)13-3-7-16(8-4-13)28-22(32)15-6-10-20(31(34)35)18(11-15)24(25,26)27/h3-12H,2H2,1H3,(H,28,32)(H,29,30).

What are the key properties of QPJCBZHXJLRLML-UHFFFAOYSA-N?

QPJCBZHXJLRLML-UHFFFAOYSA-N has a molecular weight of 498.42 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for QPJCBZHXJLRLML-UHFFFAOYSA-N is sourced from PubChem (CID 46234714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 46234714 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.