3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole

C36H25F3N4O — CID 23537438

IUPAC3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole
SMILESCc1cc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)on1
InChIInChI=1S/C36H25F3N4O/c1-24-21-33(44-42-24)29-19-20-40-32-18-17-25(22-30(29)32)31-23-43(41-34(31)36(37,38)39)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3
InChIKeyDDYALSJBQWCERH-UHFFFAOYSA-N
MW586.62 g/mol
LogP8.92
Rot. Bonds6

About 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole

3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole (PubChem CID 23537438) has the molecular formula C36H25F3N4O and a molecular weight of 586.62 g/mol. Its IUPAC name is 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole
PubChem CID23537438
Molecular FormulaC36H25F3N4O
Molecular Weight586.62 g/mol
Exact Mass586.20
IUPAC Name3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole
SMILESCc1cc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)on1
InChIInChI=1S/C36H25F3N4O/c1-24-21-33(44-42-24)29-19-20-40-32-18-17-25(22-30(29)32)31-23-43(41-34(31)36(37,38)39)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3
InChIKeyDDYALSJBQWCERH-UHFFFAOYSA-N
XLogP8.92
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole (CID 23537438) is 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole is Cc1cc(-c2ccnc3ccc(-c4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)nc4C(F)(F)F)cc23)on1.
What is the InChIKey of 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole?
The InChIKey is DDYALSJBQWCERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25F3N4O/c1-24-21-33(44-42-24)29-19-20-40-32-18-17-25(22-30(29)32)31-23-43(41-34(31)36(37,38)39)35(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-23H,1H3.
What are the key properties of 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole?
3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole has a molecular weight of 586.62 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[6-[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]quinolin-4-yl]-1,2-oxazole is sourced from PubChem (CID 23537438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).