3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

C21H18F3N3O2 — CID 155412880

IUPAC3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3ccnn3Cc3ccccc3)cc2)=NO1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)20(28)13-19(26-29-20)17-8-6-15(7-9-17)12-18-10-11-25-27(18)14-16-4-2-1-3-5-16/h1-11,28H,12-14H2
InChIKeyLRKSIPRNCJAPSY-UHFFFAOYSA-N
MW401.39 g/mol
LogP3.90
Rot. Bonds5

About 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol

3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (PubChem CID 155412880) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.

Molecular Properties

Compound Name3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
PubChem CID155412880
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol
SMILESOC1(C(F)(F)F)CC(c2ccc(Cc3ccnn3Cc3ccccc3)cc2)=NO1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)20(28)13-19(26-29-20)17-8-6-15(7-9-17)12-18-10-11-25-27(18)14-16-4-2-1-3-5-16/h1-11,28H,12-14H2
InChIKeyLRKSIPRNCJAPSY-UHFFFAOYSA-N
XLogP3.90
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The IUPAC name of 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol (CID 155412880) is 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol.
What is the SMILES notation for 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The canonical SMILES for 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is OC1(C(F)(F)F)CC(c2ccc(Cc3ccnn3Cc3ccccc3)cc2)=NO1.
What is the InChIKey of 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
The InChIKey is LRKSIPRNCJAPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)20(28)13-19(26-29-20)17-8-6-15(7-9-17)12-18-10-11-25-27(18)14-16-4-2-1-3-5-16/h1-11,28H,12-14H2.
What are the key properties of 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol?
3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol has a molecular weight of 401.39 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzylpyrazol-3-yl)methyl]phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-5-ol is sourced from PubChem (CID 155412880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).