3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole

C17H10F6I2N4 — CID 159936627

IUPAC3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole
SMILESCn1nc(I)c2cc(C(F)(F)F)ccc21.FC(F)(F)c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C9H6F3IN2.C8H4F3IN2/c1-15-7-3-2-5(9(10,11)12)4-6(7)8(13)14-15;9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h2-4H,1H3;1-3H,(H,13,14)
InChIKeyOAIIKEHVFPVRGX-UHFFFAOYSA-N
MW638.09 g/mol
LogP6.38
Rot. Bonds

About 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole

3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole (PubChem CID 159936627) has the molecular formula C17H10F6I2N4 and a molecular weight of 638.09 g/mol. Its IUPAC name is 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole.

Molecular Properties

Compound Name3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole
PubChem CID159936627
Molecular FormulaC17H10F6I2N4
Molecular Weight638.09 g/mol
Exact Mass637.89
IUPAC Name3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole
SMILESCn1nc(I)c2cc(C(F)(F)F)ccc21.FC(F)(F)c1ccc2n[nH]c(I)c2c1
InChIInChI=1S/C9H6F3IN2.C8H4F3IN2/c1-15-7-3-2-5(9(10,11)12)4-6(7)8(13)14-15;9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h2-4H,1H3;1-3H,(H,13,14)
InChIKeyOAIIKEHVFPVRGX-UHFFFAOYSA-N
XLogP6.38
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.09
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(1-(3-methylbenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166053
5-(1-(2-fluorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166056
5-(1-(3-fluorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166057
5-(1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl)-1H-indazole
CID 25166058
US10100045, Example 30
CID 134450044
6-(Difluoromethyl)-7-(7-methyl-1H-indazol-5-yl)-2-
CID 134452625
US10087185, Example 123
CID 134452627
US10087185, Example 74
CID 134457801
US10087185, Example 64
CID 134457863
3-(1-methylpyrazol-4-yl)-5-phenyl-1H-indazole
CID 164620370
5-(1-benzyl-5-iodotriazol-4-yl)-1H-indazol-3-amine
CID 49830433
5-[1-benzyl-5-(4-fluorophenyl)triazol-4-yl]-3-methyl-2H-indazole
CID 49830464

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole?
The IUPAC name of 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole (CID 159936627) is 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole.
What is the SMILES notation for 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole?
The canonical SMILES for 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole is Cn1nc(I)c2cc(C(F)(F)F)ccc21.FC(F)(F)c1ccc2n[nH]c(I)c2c1.
What is the InChIKey of 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole?
The InChIKey is OAIIKEHVFPVRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3IN2.C8H4F3IN2/c1-15-7-3-2-5(9(10,11)12)4-6(7)8(13)14-15;9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h2-4H,1H3;1-3H,(H,13,14).
What are the key properties of 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole?
3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole has a molecular weight of 638.09 g/mol, XLogP of 6.38, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-methyl-5-(trifluoromethyl)indazole;3-iodo-5-(trifluoromethyl)-2H-indazole is sourced from PubChem (CID 159936627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).