1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone

C26H21Cl2F3N2O2 — CID 71094382

IUPAC1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCC2=CC(C(F)(F)F)NN2c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C26H21Cl2F3N2O2/c1-15-12-17(20-7-4-3-6-19(20)16(2)34)10-11-23(15)35-14-18-13-24(26(29,30)31)32-33(18)25-21(27)8-5-9-22(25)28/h3-13,24,32H,14H2,1-2H3
InChIKeyGVFCQENSYDHEHY-UHFFFAOYSA-N
MW521.37 g/mol
LogP7.39
Rot. Bonds6

About 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone

1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone (PubChem CID 71094382) has the molecular formula C26H21Cl2F3N2O2 and a molecular weight of 521.37 g/mol. Its IUPAC name is 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone
PubChem CID71094382
Molecular FormulaC26H21Cl2F3N2O2
Molecular Weight521.37 g/mol
Exact Mass520.09
IUPAC Name1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc(OCC2=CC(C(F)(F)F)NN2c2c(Cl)cccc2Cl)c(C)c1
InChIInChI=1S/C26H21Cl2F3N2O2/c1-15-12-17(20-7-4-3-6-19(20)16(2)34)10-11-23(15)35-14-18-13-24(26(29,30)31)32-33(18)25-21(27)8-5-9-22(25)28/h3-13,24,32H,14H2,1-2H3
InChIKeyGVFCQENSYDHEHY-UHFFFAOYSA-N
XLogP7.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone (CID 71094382) is 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone is CC(=O)c1ccccc1-c1ccc(OCC2=CC(C(F)(F)F)NN2c2c(Cl)cccc2Cl)c(C)c1.
What is the InChIKey of 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
The InChIKey is GVFCQENSYDHEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N2O2/c1-15-12-17(20-7-4-3-6-19(20)16(2)34)10-11-23(15)35-14-18-13-24(26(29,30)31)32-33(18)25-21(27)8-5-9-22(25)28/h3-13,24,32H,14H2,1-2H3.
What are the key properties of 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone?
1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone has a molecular weight of 521.37 g/mol, XLogP of 7.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[2-(2,6-dichlorophenyl)-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]methoxy]-3-methylphenyl]phenyl]ethanone is sourced from PubChem (CID 71094382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).