2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium

C23H14F8IrN4-2 — CID 20807282

IUPAC2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H8F2N.C11H6F6N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;/h2,4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyQBQFEBSXSASLKU-UHFFFAOYSA-N
MW690.59 g/mol
LogP6.58
Rot. Bonds2

About 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium (PubChem CID 20807282) has the molecular formula C23H14F8IrN4-2 and a molecular weight of 690.59 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
PubChem CID20807282
Molecular FormulaC23H14F8IrN4-2
Molecular Weight690.59 g/mol
Exact Mass691.07
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium
SMILESCc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H8F2N.C11H6F6N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;/h2,4-7H,1H3;2-4H,1H3;/q2*-1;
InChIKeyQBQFEBSXSASLKU-UHFFFAOYSA-N
XLogP6.58
TPSA52.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Fluorophenyl)-6-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9814925
2-(4-Fluorophenyl)-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
CID 9857146
6-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9944397
Dihydropyrrolopyrazole, 7d
CID 9946092
2-(4-Fluorophenyl)-5-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836050
2-(4-Fluorophenyl)-7-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9836051
2-(4-Fluorophenyl)-4-methyl-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9879492
4-Fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
CID 9879605
2-(4-Fluorophenyl)-3-(pyridin-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 10155254
3-(4-fluorophenyl)-2-(6-(trifluoromethyl)pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992824
4-(2-(5-fluoropyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 44345925
3-(2-Fluorophenyl)-5-methyl-2-(pyridin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 155591385

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium (CID 20807282) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium is Cc1ccnc(-c2[c-]cc(F)cc2F)c1.Cc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?
The InChIKey is QBQFEBSXSASLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C11H6F6N3.Ir/c1-8-4-5-15-12(6-8)10-3-2-9(13)7-11(10)14;1-5-2-3-18-6(4-5)8-7(10(12,13)14)9(20-19-8)11(15,16)17;/h2,4-7H,1H3;2-4H,1H3;/q2*-1;.
What are the key properties of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium?
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium has a molecular weight of 690.59 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium is sourced from PubChem (CID 20807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).