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

C25H14Cl3F7N2O2 — CID 170759567

IUPAC6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol
SMILESCn1nc(C(F)(F)F)c(Cl)c1-c1cc(F)c(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H14Cl3F7N2O2/c1-37-21(20(28)23(36-37)25(33,34)35)14-9-18(29)15(10-39-13-5-3-12(26)4-6-13)19(22(14)38)11-2-7-17(27)16(8-11)24(30,31)32/h2-9,38H,10H2,1H3
InChIKeyXXXJLUBEGBEDDU-UHFFFAOYSA-N
MW613.74 g/mol
LogP9.18
Rot. Bonds5

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

6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol (PubChem CID 170759567) has the molecular formula C25H14Cl3F7N2O2 and a molecular weight of 613.74 g/mol. Its IUPAC name is 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol.

Molecular Properties

Compound Name6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol
PubChem CID170759567
Molecular FormulaC25H14Cl3F7N2O2
Molecular Weight613.74 g/mol
Exact Mass612.00
IUPAC Name6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol
SMILESCn1nc(C(F)(F)F)c(Cl)c1-c1cc(F)c(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H14Cl3F7N2O2/c1-37-21(20(28)23(36-37)25(33,34)35)14-9-18(29)15(10-39-13-5-3-12(26)4-6-13)19(22(14)38)11-2-7-17(27)16(8-11)24(30,31)32/h2-9,38H,10H2,1H3
InChIKeyXXXJLUBEGBEDDU-UHFFFAOYSA-N
XLogP9.18
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol?
The IUPAC name of 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol (CID 170759567) is 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol.
What is the SMILES notation for 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol?
The canonical SMILES for 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol is Cn1nc(C(F)(F)F)c(Cl)c1-c1cc(F)c(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol?
The InChIKey is XXXJLUBEGBEDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14Cl3F7N2O2/c1-37-21(20(28)23(36-37)25(33,34)35)14-9-18(29)15(10-39-13-5-3-12(26)4-6-13)19(22(14)38)11-2-7-17(27)16(8-11)24(30,31)32/h2-9,38H,10H2,1H3.
What are the key properties of 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol?
6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol has a molecular weight of 613.74 g/mol, XLogP of 9.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorophenol is sourced from PubChem (CID 170759567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).