1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C31H22F8IrN7 — CID 58567849

IUPAC1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir+3]
InChIInChI=1S/C11H7F4N2.C11H10FN2.C9H5F3N3.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-5H,7H2;2-6H,8H2,1H3;1-5H;/q3*-1;+3
InChIKeyFAVPDXOPMUVKJT-UHFFFAOYSA-N
MW836.77 g/mol
LogP7.19
Rot. Bonds5

About 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 58567849) has the molecular formula C31H22F8IrN7 and a molecular weight of 836.77 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
PubChem CID58567849
Molecular FormulaC31H22F8IrN7
Molecular Weight836.77 g/mol
Exact Mass837.14
IUPAC Name1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir+3]
InChIInChI=1S/C11H7F4N2.C11H10FN2.C9H5F3N3.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-5H,7H2;2-6H,8H2,1H3;1-5H;/q3*-1;+3
InChIKeyFAVPDXOPMUVKJT-UHFFFAOYSA-N
XLogP7.19
TPSA75.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.77
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
Iron(2+);2-(pyrazol-1-ylmethyl)-6-[6-(pyrazol-1-ylmethyl)-2-pyridinyl]pyridine;bis(trifluoromethanesulfonate)
CID 139129036
Platinum(2+);pyrazol-1-ide;2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131682
3,5-Bis(trifluoromethyl)pyrazol-1-ide;platinum(2+);2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 139131685
Bis(2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)pyrazol-1-id-3-yl]pyridine);platinum(2+)
CID 139138252
bis(3,5-dimethyl-1H-pyrazole);platinum(2+);2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;chloride
CID 139141458
Bis(platinum(2+));propan-2-one;bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139141460
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
Bis(5-[2,6-di(propan-2-yl)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);platinum(2+)
CID 168338735
Osmium(2+);1-[2-(phospholan-1-ium-1-yl)phenyl]phospholan-1-ium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine
CID 168354058
Tris(3-pyridin-2-ylpyrazol-1-yl)borane
CID 70902506
2-(2,4-Difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20625479

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 58567849) is 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is Cc1ccc(F)[c-]c1Cn1cccn1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.Fc1[c-]c(Cn2cccn2)c(C(F)(F)F)cc1.[Ir+3].
What is the InChIKey of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is FAVPDXOPMUVKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N2.C11H10FN2.C9H5F3N3.Ir/c12-9-2-3-10(11(13,14)15)8(6-9)7-17-5-1-4-16-17;1-9-3-4-11(12)7-10(9)8-14-6-2-5-13-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h1-5H,7H2;2-6H,8H2,1H3;1-5H;/q3*-1;+3.
What are the key properties of 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 836.77 g/mol, XLogP of 7.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylbenzene-6-id-1-yl)methyl]pyrazole;1-[[5-fluoro-2-(trifluoromethyl)benzene-6-id-1-yl]methyl]pyrazole;iridium(3+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 58567849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).