5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C19H14ClF6N3O — CID 155402351

IUPAC5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN(Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF6N3O/c1-29(11-3-5-14(20)13(7-11)18(21,22)23)9-10-2-4-12(16(30)6-10)15-8-17(28-27-15)19(24,25)26/h2-8,30H,9H2,1H3,(H,27,28)
InChIKeyUBZCLZUVBUZYMD-UHFFFAOYSA-N
MW449.78 g/mol
LogP6.11
Rot. Bonds4

About 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 155402351) has the molecular formula C19H14ClF6N3O and a molecular weight of 449.78 g/mol. Its IUPAC name is 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID155402351
Molecular FormulaC19H14ClF6N3O
Molecular Weight449.78 g/mol
Exact Mass449.07
IUPAC Name5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN(Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H14ClF6N3O/c1-29(11-3-5-14(20)13(7-11)18(21,22)23)9-10-2-4-12(16(30)6-10)15-8-17(28-27-15)19(24,25)26/h2-8,30H,9H2,1H3,(H,27,28)
InChIKeyUBZCLZUVBUZYMD-UHFFFAOYSA-N
XLogP6.11
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 155402351) is 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CN(Cc1ccc(-c2cc(C(F)(F)F)[nH]n2)c(O)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is UBZCLZUVBUZYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF6N3O/c1-29(11-3-5-14(20)13(7-11)18(21,22)23)9-10-2-4-12(16(30)6-10)15-8-17(28-27-15)19(24,25)26/h2-8,30H,9H2,1H3,(H,27,28).
What are the key properties of 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 449.78 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-N-methyl-3-(trifluoromethyl)anilino]methyl]-2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 155402351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).