5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole

C14H8F3N3O2 — CID 71607349

IUPAC5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-1-8(2-4-9)13-11-7-10(20(21)22)5-6-12(11)18-19-13/h1-7H,(H,18,19)
InChIKeyFXBLUSQBYCBCLT-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.16
Rot. Bonds2

About 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole

5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole (PubChem CID 71607349) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole.

Molecular Properties

Compound Name5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole
PubChem CID71607349
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole
SMILESO=[N+]([O-])c1ccc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-1-8(2-4-9)13-11-7-10(20(21)22)5-6-12(11)18-19-13/h1-7H,(H,18,19)
InChIKeyFXBLUSQBYCBCLT-UHFFFAOYSA-N
XLogP4.16
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole?
The IUPAC name of 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole (CID 71607349) is 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole.
What is the SMILES notation for 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole?
The canonical SMILES for 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole is O=[N+]([O-])c1ccc2[nH]nc(-c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole?
The InChIKey is FXBLUSQBYCBCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)9-3-1-8(2-4-9)13-11-7-10(20(21)22)5-6-12(11)18-19-13/h1-7H,(H,18,19).
What are the key properties of 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole?
5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole has a molecular weight of 307.23 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[4-(trifluoromethyl)phenyl]-1H-indazole is sourced from PubChem (CID 71607349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).