2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol

C17H12ClF3N2O — CID 135543631

IUPAC2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2cc(-c3cc(Cl)ccc3C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C17H12ClF3N2O/c1-9-2-5-16(24)12(6-9)15-8-14(22-23-15)11-7-10(18)3-4-13(11)17(19,20)21/h2-8,24H,1H3,(H,22,23)
InChIKeyAKSURRHCPQVBJG-UHFFFAOYSA-N
MW352.74 g/mol
LogP5.43
Rot. Bonds2

About 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol

2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol (PubChem CID 135543631) has the molecular formula C17H12ClF3N2O and a molecular weight of 352.74 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol
PubChem CID135543631
Molecular FormulaC17H12ClF3N2O
Molecular Weight352.74 g/mol
Exact Mass352.06
IUPAC Name2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2cc(-c3cc(Cl)ccc3C(F)(F)F)[nH]n2)c1
InChIInChI=1S/C17H12ClF3N2O/c1-9-2-5-16(24)12(6-9)15-8-14(22-23-15)11-7-10(18)3-4-13(11)17(19,20)21/h2-8,24H,1H3,(H,22,23)
InChIKeyAKSURRHCPQVBJG-UHFFFAOYSA-N
XLogP5.43
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.74
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol?
The IUPAC name of 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol (CID 135543631) is 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol.
What is the SMILES notation for 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol?
The canonical SMILES for 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol is Cc1ccc(O)c(-c2cc(-c3cc(Cl)ccc3C(F)(F)F)[nH]n2)c1.
What is the InChIKey of 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol?
The InChIKey is AKSURRHCPQVBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O/c1-9-2-5-16(24)12(6-9)15-8-14(22-23-15)11-7-10(18)3-4-13(11)17(19,20)21/h2-8,24H,1H3,(H,22,23).
What are the key properties of 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol?
2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol has a molecular weight of 352.74 g/mol, XLogP of 5.43, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-4-methylphenol is sourced from PubChem (CID 135543631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).