5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol

C21H21ClF3N3O — CID 155429876

IUPAC5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol
SMILESCC(F)c1cc(NCc2ccc(-c3cc(C(C)(F)F)n(C)n3)c(O)c2)ccc1Cl
InChIInChI=1S/C21H21ClF3N3O/c1-12(23)16-9-14(5-7-17(16)22)26-11-13-4-6-15(19(29)8-13)18-10-20(21(2,24)25)28(3)27-18/h4-10,12,26,29H,11H2,1-3H3
InChIKeyRFFZIYYRWGISIK-UHFFFAOYSA-N
MW423.87 g/mol
LogP6.20
Rot. Bonds6

About 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol

5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol (PubChem CID 155429876) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol
PubChem CID155429876
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol
SMILESCC(F)c1cc(NCc2ccc(-c3cc(C(C)(F)F)n(C)n3)c(O)c2)ccc1Cl
InChIInChI=1S/C21H21ClF3N3O/c1-12(23)16-9-14(5-7-17(16)22)26-11-13-4-6-15(19(29)8-13)18-10-20(21(2,24)25)28(3)27-18/h4-10,12,26,29H,11H2,1-3H3
InChIKeyRFFZIYYRWGISIK-UHFFFAOYSA-N
XLogP6.20
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 171779180
2-[1-(4-Chlorophenyl)-5-methyl-pyrazol-3-yl]-4,5-dimethyl-phenol
CID 135465508
5-(4-Chloroanilino)-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183368
5-[(4-Chlorophenyl)methylamino]-2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 137183370
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402268
5-[[4-Chloro-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402278
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402304
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-N-methyl-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 155402348
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 155402351
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 155402424
3-[(4-Chloroanilino)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402441
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-hydroxy-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzamide
CID 155402507

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol?
The IUPAC name of 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol (CID 155429876) is 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol.
What is the SMILES notation for 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol?
The canonical SMILES for 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol is CC(F)c1cc(NCc2ccc(-c3cc(C(C)(F)F)n(C)n3)c(O)c2)ccc1Cl.
What is the InChIKey of 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol?
The InChIKey is RFFZIYYRWGISIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-12(23)16-9-14(5-7-17(16)22)26-11-13-4-6-15(19(29)8-13)18-10-20(21(2,24)25)28(3)27-18/h4-10,12,26,29H,11H2,1-3H3.
What are the key properties of 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol?
5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol has a molecular weight of 423.87 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-3-(1-fluoroethyl)anilino]methyl]-2-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]phenol is sourced from PubChem (CID 155429876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).