2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole

C21H14F3N3O2 — CID 11596411

IUPAC2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
SMILESO=[N+]([O-])c1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)17-11-6-10-16-19(17)25-26(20(16)14-7-2-1-3-8-14)13-15-9-4-5-12-18(15)27(28)29/h1-12H,13H2
InChIKeyFNEDNRIXPVBXOY-UHFFFAOYSA-N
MW397.36 g/mol
LogP5.68
Rot. Bonds4

About 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole

2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole (PubChem CID 11596411) has the molecular formula C21H14F3N3O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
PubChem CID11596411
Molecular FormulaC21H14F3N3O2
Molecular Weight397.36 g/mol
Exact Mass397.10
IUPAC Name2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
SMILESO=[N+]([O-])c1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccccc1
InChIInChI=1S/C21H14F3N3O2/c22-21(23,24)17-11-6-10-16-19(17)25-26(20(16)14-7-2-1-3-8-14)13-15-9-4-5-12-18(15)27(28)29/h1-12H,13H2
InChIKeyFNEDNRIXPVBXOY-UHFFFAOYSA-N
XLogP5.68
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole (CID 11596411) is 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole is O=[N+]([O-])c1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccccc1.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole?
The InChIKey is FNEDNRIXPVBXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2/c22-21(23,24)17-11-6-10-16-19(17)25-26(20(16)14-7-2-1-3-8-14)13-15-9-4-5-12-18(15)27(28)29/h1-12H,13H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole?
2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole has a molecular weight of 397.36 g/mol, XLogP of 5.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole is sourced from PubChem (CID 11596411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).