2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol

C23H14Cl3F3N2O2 — CID 166451308

IUPAC2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol
SMILESOc1cc(OCc2c(Cl)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl3F3N2O2/c24-13-6-4-12(5-7-13)20-21(30-31-22(20)23(27,28)29)15-9-8-14(10-19(15)32)33-11-16-17(25)2-1-3-18(16)26/h1-10,32H,11H2,(H,30,31)
InChIKeyYFQBWEQBKDJJCX-UHFFFAOYSA-N
MW513.73 g/mol
LogP8.01
Rot. Bonds5

About 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol

2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol (PubChem CID 166451308) has the molecular formula C23H14Cl3F3N2O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol
PubChem CID166451308
Molecular FormulaC23H14Cl3F3N2O2
Molecular Weight513.73 g/mol
Exact Mass512.01
IUPAC Name2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol
SMILESOc1cc(OCc2c(Cl)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl3F3N2O2/c24-13-6-4-12(5-7-13)20-21(30-31-22(20)23(27,28)29)15-9-8-14(10-19(15)32)33-11-16-17(25)2-1-3-18(16)26/h1-10,32H,11H2,(H,30,31)
InChIKeyYFQBWEQBKDJJCX-UHFFFAOYSA-N
XLogP8.01
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol (CID 166451308) is 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol is Oc1cc(OCc2c(Cl)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol?
The InChIKey is YFQBWEQBKDJJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl3F3N2O2/c24-13-6-4-12(5-7-13)20-21(30-31-22(20)23(27,28)29)15-9-8-14(10-19(15)32)33-11-16-17(25)2-1-3-18(16)26/h1-10,32H,11H2,(H,30,31).
What are the key properties of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol?
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol has a molecular weight of 513.73 g/mol, XLogP of 8.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(2,6-dichlorophenyl)methoxy]phenol is sourced from PubChem (CID 166451308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).