[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone

C22H21ClF3N3O2 — CID 71219675

IUPAC[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
SMILESCC1(C)COCN1C(=O)c1ccc(C2=CC(C(F)(F)F)NN2c2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-21(2)12-31-13-28(21)20(30)15-9-7-14(8-10-15)18-11-19(22(24,25)26)27-29(18)17-6-4-3-5-16(17)23/h3-11,19,27H,12-13H2,1-2H3
InChIKeyYWKDBIGTALXZND-UHFFFAOYSA-N
MW451.88 g/mol
LogP4.85
Rot. Bonds3

About [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone

[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone (PubChem CID 71219675) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
PubChem CID71219675
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone
SMILESCC1(C)COCN1C(=O)c1ccc(C2=CC(C(F)(F)F)NN2c2ccccc2Cl)cc1
InChIInChI=1S/C22H21ClF3N3O2/c1-21(2)12-31-13-28(21)20(30)15-9-7-14(8-10-15)18-11-19(22(24,25)26)27-29(18)17-6-4-3-5-16(17)23/h3-11,19,27H,12-13H2,1-2H3
InChIKeyYWKDBIGTALXZND-UHFFFAOYSA-N
XLogP4.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.88
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The IUPAC name of [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone (CID 71219675) is [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone.
What is the SMILES notation for [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The canonical SMILES for [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone is CC1(C)COCN1C(=O)c1ccc(C2=CC(C(F)(F)F)NN2c2ccccc2Cl)cc1.
What is the InChIKey of [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
The InChIKey is YWKDBIGTALXZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-21(2)12-31-13-28(21)20(30)15-9-7-14(8-10-15)18-11-19(22(24,25)26)27-29(18)17-6-4-3-5-16(17)23/h3-11,19,27H,12-13H2,1-2H3.
What are the key properties of [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone?
[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone has a molecular weight of 451.88 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2-chlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]phenyl]-(4,4-dimethyl-1,3-oxazolidin-3-yl)methanone is sourced from PubChem (CID 71219675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).