3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol

C25H19Cl2F3N2O2 — CID 155402411

IUPAC3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol
SMILESCc1cc(-c2ccc(OCc3ccc(Cl)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)c2O)nn1C
InChIInChI=1S/C25H19Cl2F3N2O2/c1-14-11-21(31-32(14)2)18-8-10-22(34-13-15-3-6-17(26)7-4-15)23(24(18)33)16-5-9-20(27)19(12-16)25(28,29)30/h3-12,33H,13H2,1-2H3
InChIKeyNVACYDCMVSEZHB-UHFFFAOYSA-N
MW507.34 g/mol
LogP7.67
Rot. Bonds5

About 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol

3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol (PubChem CID 155402411) has the molecular formula C25H19Cl2F3N2O2 and a molecular weight of 507.34 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol
PubChem CID155402411
Molecular FormulaC25H19Cl2F3N2O2
Molecular Weight507.34 g/mol
Exact Mass506.08
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol
SMILESCc1cc(-c2ccc(OCc3ccc(Cl)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)c2O)nn1C
InChIInChI=1S/C25H19Cl2F3N2O2/c1-14-11-21(31-32(14)2)18-8-10-22(34-13-15-3-6-17(26)7-4-15)23(24(18)33)16-5-9-20(27)19(12-16)25(28,29)30/h3-12,33H,13H2,1-2H3
InChIKeyNVACYDCMVSEZHB-UHFFFAOYSA-N
XLogP7.67
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.34
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol (CID 155402411) is 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol is Cc1cc(-c2ccc(OCc3ccc(Cl)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)c2O)nn1C.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol?
The InChIKey is NVACYDCMVSEZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2O2/c1-14-11-21(31-32(14)2)18-8-10-22(34-13-15-3-6-17(26)7-4-15)23(24(18)33)16-5-9-20(27)19(12-16)25(28,29)30/h3-12,33H,13H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol?
3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol has a molecular weight of 507.34 g/mol, XLogP of 7.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-(1,5-dimethylpyrazol-3-yl)phenol is sourced from PubChem (CID 155402411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).