2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole

C24H16F3N3O — CID 175684558

IUPAC2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)18-12-10-17(11-13-18)22-19(23-28-20-8-4-5-9-21(20)31-23)15-30(29-22)14-16-6-2-1-3-7-16/h1-13,15H,14H2
InChIKeySLMIZKQJACGVIU-UHFFFAOYSA-N
MW419.41 g/mol
LogP6.43
Rot. Bonds4

About 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole

2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole (PubChem CID 175684558) has the molecular formula C24H16F3N3O and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole
PubChem CID175684558
Molecular FormulaC24H16F3N3O
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3ccccc3o2)cc1
InChIInChI=1S/C24H16F3N3O/c25-24(26,27)18-12-10-17(11-13-18)22-19(23-28-20-8-4-5-9-21(20)31-23)15-30(29-22)14-16-6-2-1-3-7-16/h1-13,15H,14H2
InChIKeySLMIZKQJACGVIU-UHFFFAOYSA-N
XLogP6.43
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Phenylpropanoic acid derivative, 17d
CID 10223583
Phenylpropanoic acid derivative, 17e
CID 44246274
5-(1-Methyl-1H-pyrazol-4-yl)-3-(3-(pyridin-4-yl)phenyl)furo[3,2-b]pyridine
CID 155891794
2-Pyridinamine, 3-(2-benzoxazolyl)-5-[3-methyl-1-(1-methyl-4-piperidinyl)-1H-pyrazol-4-yl]-
CID 42599603
3-(3-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564853
3-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564855
5-(4-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 44564899
2-(1H-Pyrazol-4-yl)-benzoxazole
CID 904187
N-[(1-ethylpyrazol-4-yl)methyl]-2-[(2-fluorophenyl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24791739
2-(2-fluorobenzyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24794129
1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 118734993
3-(difluoromethyl)-1-methyl-N-[2-[(4-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-yl]pyrazole-4-carboxamide
CID 118734994

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole (CID 175684558) is 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole is FC(F)(F)c1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole?
The InChIKey is SLMIZKQJACGVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3O/c25-24(26,27)18-12-10-17(11-13-18)22-19(23-28-20-8-4-5-9-21(20)31-23)15-30(29-22)14-16-6-2-1-3-7-16/h1-13,15H,14H2.
What are the key properties of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole?
2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole has a molecular weight of 419.41 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 175684558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).