ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

C24H17F3N4O5 — CID 46234714

IUPACethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12
InChIInChI=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)
InChIKeyQPJCBZHXJLRLML-UHFFFAOYSA-N
MW498.42 g/mol
LogP5.59
Rot. Bonds6

About ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate

ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (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 Nameethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
PubChem CID46234714
Molecular FormulaC24H17F3N4O5
Molecular Weight498.42 g/mol
Exact Mass498.12
IUPAC Nameethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate
SMILESCCOC(=O)c1n[nH]c2cc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)ccc12
InChIInChI=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)
InChIKeyQPJCBZHXJLRLML-UHFFFAOYSA-N
XLogP5.59
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.42
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The IUPAC name of ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate (CID 46234714) is ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate 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 ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
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 ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate?
ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate 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 ethyl 6-[4-[[4-nitro-3-(trifluoromethyl)benzoyl]amino]phenyl]-1H-indazole-3-carboxylate is sourced from PubChem (CID 46234714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).