4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

C21H16F3N3O — CID 56662837

IUPAC4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1nn(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1-c1ccccc1
InChIInChI=1S/C21H16F3N3O/c1-14-19(15-5-3-2-4-6-15)12-27(26-14)11-18-13-28-20(25-18)16-7-9-17(10-8-16)21(22,23)24/h2-10,12-13H,11H2,1H3
InChIKeyZHFZZUPDKJTADI-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.58
Rot. Bonds4

About 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole

4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole (PubChem CID 56662837) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
PubChem CID56662837
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
SMILESCc1nn(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1-c1ccccc1
InChIInChI=1S/C21H16F3N3O/c1-14-19(15-5-3-2-4-6-15)12-27(26-14)11-18-13-28-20(25-18)16-7-9-17(10-8-16)21(22,23)24/h2-10,12-13H,11H2,1H3
InChIKeyZHFZZUPDKJTADI-UHFFFAOYSA-N
XLogP5.58
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The IUPAC name of 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole (CID 56662837) is 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The canonical SMILES for 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole is Cc1nn(Cc2coc(-c3ccc(C(F)(F)F)cc3)n2)cc1-c1ccccc1.
What is the InChIKey of 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
The InChIKey is ZHFZZUPDKJTADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-14-19(15-5-3-2-4-6-15)12-27(26-14)11-18-13-28-20(25-18)16-7-9-17(10-8-16)21(22,23)24/h2-10,12-13H,11H2,1H3.
What are the key properties of 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole?
4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole has a molecular weight of 383.37 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-4-phenylpyrazol-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole is sourced from PubChem (CID 56662837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).