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

C24H15ClF3N3O — CID 175684564

IUPAC2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C24H15ClF3N3O/c25-18-10-11-21-20(12-18)29-23(32-21)19-14-31(13-15-4-2-1-3-5-15)30-22(19)16-6-8-17(9-7-16)24(26,27)28/h1-12,14H,13H2
InChIKeyBNLABVVKYBZSQV-UHFFFAOYSA-N
MW453.85 g/mol
LogP7.08
Rot. Bonds4

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

2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole (PubChem CID 175684564) has the molecular formula C24H15ClF3N3O and a molecular weight of 453.85 g/mol. Its IUPAC name is 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole.

Molecular Properties

Compound Name2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole
PubChem CID175684564
Molecular FormulaC24H15ClF3N3O
Molecular Weight453.85 g/mol
Exact Mass453.09
IUPAC Name2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole
SMILESFC(F)(F)c1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C24H15ClF3N3O/c25-18-10-11-21-20(12-18)29-23(32-21)19-14-31(13-15-4-2-1-3-5-15)30-22(19)16-6-8-17(9-7-16)24(26,27)28/h1-12,14H,13H2
InChIKeyBNLABVVKYBZSQV-UHFFFAOYSA-N
XLogP7.08
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.85
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-Chloro-2-phenyl-1,3-benzoxazol-7-yl)methyl]-5-methylpyrazole-3-carboxylic acid
CID 137644912
2-(3-chlorobenzyl)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3-benzoxazole-6-carboxamide
CID 24793958
5-chloro-2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 45784172
2-[1-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 44513324
2-[1-(5-Chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 44513646
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-1,3-benzoxazole
CID 49866151
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-5-methyl-1,3-benzoxazole
CID 49866186
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-6-methyl-1,3-benzoxazole
CID 49866187
2-[1-(3,4-Difluorophenyl)pyrazol-4-yl]-5-fluoro-1,3-benzoxazole
CID 49866188
5-Chloro-2-[1-(3,4-difluorophenyl)pyrazol-4-yl]-1,3-benzoxazole
CID 49866189
5-chloro-2-[(3S)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1,3-benzoxazole
CID 51137047
2-[4-(1,3-Benzoxazol-2-yl)-1-phenylpyrazol-3-yl]phenol
CID 139232746

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The IUPAC name of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole (CID 175684564) is 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole.
What is the SMILES notation for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The canonical SMILES for 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole is FC(F)(F)c1ccc(-c2nn(Cc3ccccc3)cc2-c2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
The InChIKey is BNLABVVKYBZSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF3N3O/c25-18-10-11-21-20(12-18)29-23(32-21)19-14-31(13-15-4-2-1-3-5-15)30-22(19)16-6-8-17(9-7-16)24(26,27)28/h1-12,14H,13H2.
What are the key properties of 2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole?
2-[1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-5-chloro-1,3-benzoxazole has a molecular weight of 453.85 g/mol, XLogP of 7.08, 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-chloro-1,3-benzoxazole is sourced from PubChem (CID 175684564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).