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

C23H14F8IrN4O2-2 — CID 20807372

IUPAC2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H8F2NO.C11H6F6N3O.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-21-5-2-3-18-6(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;
InChIKeyNIMHGIWHGVOXFU-UHFFFAOYSA-N
MW722.59 g/mol
LogP5.98
Rot. Bonds4

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

2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (PubChem CID 20807372) has the molecular formula C23H14F8IrN4O2-2 and a molecular weight of 722.59 g/mol. Its IUPAC name is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.

Molecular Properties

Compound Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
PubChem CID20807372
Molecular FormulaC23H14F8IrN4O2-2
Molecular Weight722.59 g/mol
Exact Mass723.06
IUPAC Name2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
SMILESCOc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-c2[n-]nc(C(F)(F)F)c2C(F)(F)F)c1.[Ir]
InChIInChI=1S/C12H8F2NO.C11H6F6N3O.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-21-5-2-3-18-6(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;
InChIKeyNIMHGIWHGVOXFU-UHFFFAOYSA-N
XLogP5.98
TPSA71.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.59
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methoxyphenyl)-2-(pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole
CID 21992651
7-Methoxy-4-[(2-pyridin-4-yl)ethyl]-2-trifluoromethylpyrazolo[1,5-a]pyridine
CID 24752867
7-methoxy-4-[(E)-2-pyridin-4-ylethenyl]-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 24798187
7-Methoxy-4-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 72193179
US11530210, Example 229
CID 155389943
5-(1-ethylpyrazol-4-yl)-3-(4-methoxy-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 123133198
4-[5-(2-Hydroxyoxaborolan-4-yl)-3-pyridinyl]-7-methoxy-2-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 171049123
2-(3-(trifluoromethyl)-4-(6-methoxypyridin-3-yl)-1-phenyl-1H-pyrazol-5-yl)pyridine
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2-(4-Fluorophenyl)-5-methoxy-3-(4-pyridinyl)pyrazolo[1,5-a]pyridine
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Iridium;4-methoxy-2-(2,3,4,5-tetrafluorobenzene-6-id-1-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 20807359
2-[3,4-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807361
2-[4,5-Bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium
CID 20807364

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?
The IUPAC name of 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium (CID 20807372) is 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium.
What is the SMILES notation for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?
The canonical SMILES for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is COc1ccnc(-c2[c-]cc(F)cc2F)c1.COc1ccnc(-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-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?
The InChIKey is NIMHGIWHGVOXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C11H6F6N3O.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-21-5-2-3-18-6(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-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium?
2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium has a molecular weight of 722.59 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-bis(trifluoromethyl)pyrazol-1-id-5-yl]-4-methoxypyridine;2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium is sourced from PubChem (CID 20807372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).