1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile

C23H10F9N5O — CID 87604724

IUPAC1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2C#N)c1
InChIInChI=1S/C23H10F9N5O/c24-21(25,26)16-4-15(5-17(6-16)22(27,28)29)20(23(30,31)32)7-18(36-38-20)13-1-2-19(14(3-13)9-34)37-11-12(8-33)10-35-37/h1-6,10-11H,7H2
InChIKeyQWEAUQIBGSRDEP-UHFFFAOYSA-N
MW543.35 g/mol
LogP6.24
Rot. Bonds3

About 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile

1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile (PubChem CID 87604724) has the molecular formula C23H10F9N5O and a molecular weight of 543.35 g/mol. Its IUPAC name is 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile
PubChem CID87604724
Molecular FormulaC23H10F9N5O
Molecular Weight543.35 g/mol
Exact Mass543.07
IUPAC Name1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(-c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2C#N)c1
InChIInChI=1S/C23H10F9N5O/c24-21(25,26)16-4-15(5-17(6-16)22(27,28)29)20(23(30,31)32)7-18(36-38-20)13-1-2-19(14(3-13)9-34)37-11-12(8-33)10-35-37/h1-6,10-11H,7H2
InChIKeyQWEAUQIBGSRDEP-UHFFFAOYSA-N
XLogP6.24
TPSA86.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.35
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[5-(3-chloro-5-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-pyrazol-1-ylbenzonitrile
CID 143626077
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
5-[3,5-bis(trifluoromethyl)phenyl]-3-(4-bromo-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 25157376
N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine
CID 143570358
5-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[3-fluoro-1-(2-methylpropyl)azetidin-3-yl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazole
CID 87127360
4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]naphthalene-1-carboxylic acid
CID 87169817
N'-[3,5-bis(trifluoromethyl)benzoyl]-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzohydrazide
CID 163288345
5-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]-2-(1,2,4-triazol-1-yl)benzonitrile
CID 71272459
6-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-1'-(cyclopropanecarbonyl)spiro[2H-isoindole-3,3'-azetidine]-1-one
CID 88879681
4-[5-(3,5-dichloro-4-cyanophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoic acid
CID 67246928
5-(3,5-dichlorophenyl)-3-(4-fluoro-3-methylphenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58223544
1-[3-[4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 56650296

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile (CID 87604724) is 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile is N#Cc1cnn(-c2ccc(C3=NOC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)cc2C#N)c1.
What is the InChIKey of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile?
The InChIKey is QWEAUQIBGSRDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H10F9N5O/c24-21(25,26)16-4-15(5-17(6-16)22(27,28)29)20(23(30,31)32)7-18(36-38-20)13-1-2-19(14(3-13)9-34)37-11-12(8-33)10-35-37/h1-6,10-11H,7H2.
What are the key properties of 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile?
1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile has a molecular weight of 543.35 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-cyanophenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 87604724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).