1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole

C19H15F6IN4O2 — CID 159621936

IUPAC1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole
SMILESCc1nn(C)c2ccc(OC(F)(F)F)cc12.Cn1nc(I)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C10H9F3N2O.C9H6F3IN2O/c1-6-8-5-7(16-10(11,12)13)3-4-9(8)15(2)14-6;1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14-15/h3-5H,1-2H3;2-4H,1H3
InChIKeyMNZQEVUZQPXCAH-UHFFFAOYSA-N
MW572.25 g/mol
LogP5.86
Rot. Bonds2

About 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole

1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole (PubChem CID 159621936) has the molecular formula C19H15F6IN4O2 and a molecular weight of 572.25 g/mol. Its IUPAC name is 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole.

Molecular Properties

Compound Name1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole
PubChem CID159621936
Molecular FormulaC19H15F6IN4O2
Molecular Weight572.25 g/mol
Exact Mass572.01
IUPAC Name1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole
SMILESCc1nn(C)c2ccc(OC(F)(F)F)cc12.Cn1nc(I)c2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C10H9F3N2O.C9H6F3IN2O/c1-6-8-5-7(16-10(11,12)13)3-4-9(8)15(2)14-6;1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14-15/h3-5H,1-2H3;2-4H,1H3
InChIKeyMNZQEVUZQPXCAH-UHFFFAOYSA-N
XLogP5.86
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.25
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole?
The IUPAC name of 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole (CID 159621936) is 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole.
What is the SMILES notation for 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole?
The canonical SMILES for 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole is Cc1nn(C)c2ccc(OC(F)(F)F)cc12.Cn1nc(I)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole?
The InChIKey is MNZQEVUZQPXCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O.C9H6F3IN2O/c1-6-8-5-7(16-10(11,12)13)3-4-9(8)15(2)14-6;1-15-7-3-2-5(16-9(10,11)12)4-6(7)8(13)14-15/h3-5H,1-2H3;2-4H,1H3.
What are the key properties of 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole?
1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole has a molecular weight of 572.25 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(trifluoromethoxy)indazole;3-iodo-1-methyl-5-(trifluoromethoxy)indazole is sourced from PubChem (CID 159621936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).