2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol

C23H16ClF3N2O2 — CID 166451287

IUPAC2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
SMILESOc1cc(OCc2ccccc2)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClF3N2O2/c24-16-8-6-15(7-9-16)20-21(28-29-22(20)23(25,26)27)18-11-10-17(12-19(18)30)31-13-14-4-2-1-3-5-14/h1-12,30H,13H2,(H,28,29)
InChIKeyIHCJWXVFQUHKCE-UHFFFAOYSA-N
MW444.84 g/mol
LogP6.70
Rot. Bonds5

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

2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol (PubChem CID 166451287) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
PubChem CID166451287
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC Name2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol
SMILESOc1cc(OCc2ccccc2)ccc1-c1n[nH]c(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClF3N2O2/c24-16-8-6-15(7-9-16)20-21(28-29-22(20)23(25,26)27)18-11-10-17(12-19(18)30)31-13-14-4-2-1-3-5-14/h1-12,30H,13H2,(H,28,29)
InChIKeyIHCJWXVFQUHKCE-UHFFFAOYSA-N
XLogP6.70
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 56.70
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-phenylmethoxyphenol?
The IUPAC name of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol (CID 166451287) is 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol?
The canonical SMILES for 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol is Oc1cc(OCc2ccccc2)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-phenylmethoxyphenol?
The InChIKey is IHCJWXVFQUHKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c24-16-8-6-15(7-9-16)20-21(28-29-22(20)23(25,26)27)18-11-10-17(12-19(18)30)31-13-14-4-2-1-3-5-14/h1-12,30H,13H2,(H,28,29).
What are the key properties of 2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol?
2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-phenylmethoxyphenol has a molecular weight of 444.84 g/mol, XLogP of 6.70, 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-phenylmethoxyphenol is sourced from PubChem (CID 166451287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).