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

C25H15Cl3F6N2O2 — CID 170759615

IUPAC6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol
SMILESCn1nc(C(F)(F)F)c(Cl)c1-c1ccc(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H15Cl3F6N2O2/c1-36-21(20(28)23(35-36)25(32,33)34)16-8-2-13(11-38-15-6-4-14(26)5-7-15)19(22(16)37)12-3-9-18(27)17(10-12)24(29,30)31/h2-10,37H,11H2,1H3
InChIKeyPQFWVQXCNBGWBV-UHFFFAOYSA-N
MW595.75 g/mol
LogP9.04
Rot. Bonds5

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

6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol (PubChem CID 170759615) has the molecular formula C25H15Cl3F6N2O2 and a molecular weight of 595.75 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]phenol.

Molecular Properties

Compound Name6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol
PubChem CID170759615
Molecular FormulaC25H15Cl3F6N2O2
Molecular Weight595.75 g/mol
Exact Mass594.01
IUPAC Name6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol
SMILESCn1nc(C(F)(F)F)c(Cl)c1-c1ccc(COc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C25H15Cl3F6N2O2/c1-36-21(20(28)23(35-36)25(32,33)34)16-8-2-13(11-38-15-6-4-14(26)5-7-15)19(22(16)37)12-3-9-18(27)17(10-12)24(29,30)31/h2-10,37H,11H2,1H3
InChIKeyPQFWVQXCNBGWBV-UHFFFAOYSA-N
XLogP9.04
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 59.04
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]phenol?
The IUPAC name of 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol (CID 170759615) is 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol.
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]phenol?
The canonical SMILES for 6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol is Cn1nc(C(F)(F)F)c(Cl)c1-c1ccc(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]phenol?
The InChIKey is PQFWVQXCNBGWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl3F6N2O2/c1-36-21(20(28)23(35-36)25(32,33)34)16-8-2-13(11-38-15-6-4-14(26)5-7-15)19(22(16)37)12-3-9-18(27)17(10-12)24(29,30)31/h2-10,37H,11H2,1H3.
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]phenol?
6-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]phenol has a molecular weight of 595.75 g/mol, XLogP of 9.04, 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]phenol is sourced from PubChem (CID 170759615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).