5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile

C21H14ClF3N4O — CID 143626077

IUPAC5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile
SMILESCc1cc(Cl)cc(C2(C(F)(F)F)CC(c3ccc(-n4cccn4)c(C#N)c3)=NO2)c1
InChIInChI=1S/C21H14ClF3N4O/c1-13-7-16(10-17(22)8-13)20(21(23,24)25)11-18(28-30-20)14-3-4-19(15(9-14)12-26)29-6-2-5-27-29/h2-10H,11H2,1H3
InChIKeyJLJJVHIIELHUMJ-UHFFFAOYSA-N
MW430.82 g/mol
LogP5.29
Rot. Bonds3

About 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile

5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile (PubChem CID 143626077) has the molecular formula C21H14ClF3N4O and a molecular weight of 430.82 g/mol. Its IUPAC name is 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile
PubChem CID143626077
Molecular FormulaC21H14ClF3N4O
Molecular Weight430.82 g/mol
Exact Mass430.08
IUPAC Name5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile
SMILESCc1cc(Cl)cc(C2(C(F)(F)F)CC(c3ccc(-n4cccn4)c(C#N)c3)=NO2)c1
InChIInChI=1S/C21H14ClF3N4O/c1-13-7-16(10-17(22)8-13)20(21(23,24)25)11-18(28-30-20)14-3-4-19(15(9-14)12-26)29-6-2-5-27-29/h2-10H,11H2,1H3
InChIKeyJLJJVHIIELHUMJ-UHFFFAOYSA-N
XLogP5.29
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-fluorobenzonitrile;5-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
CID 87747885
1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile
CID 87604724
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
3-(4-chlorophenyl)-5-(3-ethyl-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 173086518
N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]formamide
CID 59355651
5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
CID 71272459
5-(3,5-dichlorophenyl)-3-(3-methyl-4-methylsulfinylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 89216805
2-chloro-N-[3-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pyridine-3-carboxamide
CID 145493708
(5S)-3-(3-methylphenyl)-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 141356805
3-(4-bromo-3-methylphenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole;4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylaniline
CID 161091904
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid;hydrochloride
CID 87260577
3-[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]-5-methyl-1,2,4-oxadiazole
CID 67440996

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile?
The IUPAC name of 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile (CID 143626077) is 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile is Cc1cc(Cl)cc(C2(C(F)(F)F)CC(c3ccc(-n4cccn4)c(C#N)c3)=NO2)c1.
What is the InChIKey of 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile?
The InChIKey is JLJJVHIIELHUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O/c1-13-7-16(10-17(22)8-13)20(21(23,24)25)11-18(28-30-20)14-3-4-19(15(9-14)12-26)29-6-2-5-27-29/h2-10H,11H2,1H3.
What are the key properties of 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile?
5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile has a molecular weight of 430.82 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 143626077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).