2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole

C25H18F3N3O — CID 175684562

IUPAC2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cn(Cc4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C25H18F3N3O/c1-16-7-12-22-21(13-16)29-24(32-22)20-15-31(14-17-5-3-2-4-6-17)30-23(20)18-8-10-19(11-9-18)25(26,27)28/h2-13,15H,14H2,1H3
InChIKeyYBXRVQPVFWDIEG-UHFFFAOYSA-N
MW433.43 g/mol
LogP6.73
Rot. Bonds4

About 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole

2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole (PubChem CID 175684562) has the molecular formula C25H18F3N3O and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole
PubChem CID175684562
Molecular FormulaC25H18F3N3O
Molecular Weight433.43 g/mol
Exact Mass433.14
IUPAC Name2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3cn(Cc4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C25H18F3N3O/c1-16-7-12-22-21(13-16)29-24(32-22)20-15-31(14-17-5-3-2-4-6-17)30-23(20)18-8-10-19(11-9-18)25(26,27)28/h2-13,15H,14H2,1H3
InChIKeyYBXRVQPVFWDIEG-UHFFFAOYSA-N
XLogP6.73
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24790749
2-butyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24794231
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-butyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24791010
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
N-[1-(1-methylpyrazol-4-yl)ethyl]-2-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24793866
US9914731, Ex. No. 51
CID 118203933
US9138494, Example 3
CID 118375232
N-[3-(5-Ethyl-benzooxazol-2-yl)-phenyl]-nicotinamide
CID 645036
2-Pyridin-3-yl-5-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)methyl]-1,3-benzoxazole
CID 646606

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole (CID 175684562) is 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3cn(Cc4ccccc4)nc3-c3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is YBXRVQPVFWDIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O/c1-16-7-12-22-21(13-16)29-24(32-22)20-15-31(14-17-5-3-2-4-6-17)30-23(20)18-8-10-19(11-9-18)25(26,27)28/h2-13,15H,14H2,1H3.
What are the key properties of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole?
2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 433.43 g/mol, XLogP of 6.73, 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]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 175684562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).