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

C23H15Cl2F3N2O3 — CID 137196382

IUPAC2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol
SMILESOc1cc(OCc2ccc(Cl)cc2)ccc1-c1n[nH]c(C(F)(F)F)c1Oc1ccccc1Cl
InChIInChI=1S/C23H15Cl2F3N2O3/c24-14-7-5-13(6-8-14)12-32-15-9-10-16(18(31)11-15)20-21(22(30-29-20)23(26,27)28)33-19-4-2-1-3-17(19)25/h1-11,31H,12H2,(H,29,30)
InChIKeyNJFYMFLHVIPYGV-UHFFFAOYSA-N
MW495.28 g/mol
LogP7.48
Rot. Bonds6

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

2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol (PubChem CID 137196382) has the molecular formula C23H15Cl2F3N2O3 and a molecular weight of 495.28 g/mol. Its IUPAC name is 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol.

Molecular Properties

Compound Name2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol
PubChem CID137196382
Molecular FormulaC23H15Cl2F3N2O3
Molecular Weight495.28 g/mol
Exact Mass494.04
IUPAC Name2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol
SMILESOc1cc(OCc2ccc(Cl)cc2)ccc1-c1n[nH]c(C(F)(F)F)c1Oc1ccccc1Cl
InChIInChI=1S/C23H15Cl2F3N2O3/c24-14-7-5-13(6-8-14)12-32-15-9-10-16(18(31)11-15)20-21(22(30-29-20)23(26,27)28)33-19-4-2-1-3-17(19)25/h1-11,31H,12H2,(H,29,30)
InChIKeyNJFYMFLHVIPYGV-UHFFFAOYSA-N
XLogP7.48
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.28
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol?
The IUPAC name of 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol (CID 137196382) is 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol.
What is the SMILES notation for 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol?
The canonical SMILES for 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol is Oc1cc(OCc2ccc(Cl)cc2)ccc1-c1n[nH]c(C(F)(F)F)c1Oc1ccccc1Cl.
What is the InChIKey of 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol?
The InChIKey is NJFYMFLHVIPYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F3N2O3/c24-14-7-5-13(6-8-14)12-32-15-9-10-16(18(31)11-15)20-21(22(30-29-20)23(26,27)28)33-19-4-2-1-3-17(19)25/h1-11,31H,12H2,(H,29,30).
What are the key properties of 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol?
2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol has a molecular weight of 495.28 g/mol, XLogP of 7.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol is sourced from PubChem (CID 137196382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).