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

C23H14Cl2F4N2O2 — CID 2015794

IUPAC5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1cc(OCc2c(F)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2F4N2O2/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)
InChIKeyYAVGYLJBHYYHQI-UHFFFAOYSA-N
MW497.28 g/mol
LogP7.49
Rot. Bonds5

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

5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 2015794) has the molecular formula C23H14Cl2F4N2O2 and a molecular weight of 497.28 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID2015794
Molecular FormulaC23H14Cl2F4N2O2
Molecular Weight497.28 g/mol
Exact Mass496.04
IUPAC Name5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1cc(OCc2c(F)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H14Cl2F4N2O2/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)
InChIKeyYAVGYLJBHYYHQI-UHFFFAOYSA-N
XLogP7.49
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.28
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 2015794) is 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1cc(OCc2c(F)cccc2Cl)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is YAVGYLJBHYYHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2F4N2O2/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 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 497.28 g/mol, XLogP of 7.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methoxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 2015794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).