3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

C25H16Cl2F6N2O2 — CID 155402259

IUPAC3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2ccc(COc3ccc(Cl)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)c2O)cc1C(F)(F)F
InChIInChI=1S/C25H16Cl2F6N2O2/c1-35-21(25(31,32)33)11-20(34-35)17-8-2-14(12-37-16-6-4-15(26)5-7-16)22(23(17)36)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,36H,12H2,1H3
InChIKeyVUMRHBJCHCMDKF-UHFFFAOYSA-N
MW561.31 g/mol
LogP8.38
Rot. Bonds5

About 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol

3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (PubChem CID 155402259) has the molecular formula C25H16Cl2F6N2O2 and a molecular weight of 561.31 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
PubChem CID155402259
Molecular FormulaC25H16Cl2F6N2O2
Molecular Weight561.31 g/mol
Exact Mass560.05
IUPAC Name3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
SMILESCn1nc(-c2ccc(COc3ccc(Cl)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)c2O)cc1C(F)(F)F
InChIInChI=1S/C25H16Cl2F6N2O2/c1-35-21(25(31,32)33)11-20(34-35)17-8-2-14(12-37-16-6-4-15(26)5-7-16)22(23(17)36)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,36H,12H2,1H3
InChIKeyVUMRHBJCHCMDKF-UHFFFAOYSA-N
XLogP8.38
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.31
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4'-chloro-6-((4-chlorobenzyl)oxy)-3-(1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl)-3'-(trifluoromethyl)-[1,1'-biphenyl]-2-ol
CID 139600320
2-[4-Chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-(3-morpholin-4-ylprop-1-ynyl)phenol
CID 171779161
2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxy-5-methylhex-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 171779180
2-[4-Chloro-3-(trifluoromethyl)phenyl]-3-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 171779188
2-[4-[3,5-Bis(trifluoromethyl)phenyl]-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-[(4-chlorophenyl)methoxy]phenol
CID 137196381
4-Chloro-3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 155402617
5-[(4-Chlorophenyl)methoxy]-2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 155926941
4-Chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 170759552
6-[4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol
CID 170759615
4-[4-Chloro-3-(trifluoromethyl)phenyl]-1-[[2,3-dimethyl-4-(3-pyrazol-1-ylpropoxy)phenyl]methyl]piperidin-4-ol
CID 58589206
[8-Chloro-6-methoxy-7-[[4-(trifluoromethyl)phenyl]methyl]naphthalen-2-yl]-(1,3,5-trimethylpyrazol-4-yl)methanol
CID 118600275
2-[[2,5-Dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol
CID 122649451

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol (CID 155402259) is 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is Cn1nc(-c2ccc(COc3ccc(Cl)cc3)c(-c3ccc(Cl)c(C(F)(F)F)c3)c2O)cc1C(F)(F)F.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
The InChIKey is VUMRHBJCHCMDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F6N2O2/c1-35-21(25(31,32)33)11-20(34-35)17-8-2-14(12-37-16-6-4-15(26)5-7-16)22(23(17)36)13-3-9-19(27)18(10-13)24(28,29)30/h2-11,36H,12H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol?
3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol has a molecular weight of 561.31 g/mol, XLogP of 8.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol is sourced from PubChem (CID 155402259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).