2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol

C21H21F3N2O2 — CID 122649451

IUPAC2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol
SMILESCc1cc(-c2cc(C(F)(F)F)n(C)n2)c(C)cc1OCc1c(C)cccc1O
InChIInChI=1S/C21H21F3N2O2/c1-12-6-5-7-18(27)16(12)11-28-19-9-13(2)15(8-14(19)3)17-10-20(21(22,23)24)26(4)25-17/h5-10,27H,11H2,1-4H3
InChIKeyVDGYEPMPJAUBOO-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.32
Rot. Bonds4

About 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol

2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol (PubChem CID 122649451) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol.

Molecular Properties

Compound Name2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol
PubChem CID122649451
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol
SMILESCc1cc(-c2cc(C(F)(F)F)n(C)n2)c(C)cc1OCc1c(C)cccc1O
InChIInChI=1S/C21H21F3N2O2/c1-12-6-5-7-18(27)16(12)11-28-19-9-13(2)15(8-14(19)3)17-10-20(21(22,23)24)26(4)25-17/h5-10,27H,11H2,1-4H3
InChIKeyVDGYEPMPJAUBOO-UHFFFAOYSA-N
XLogP5.32
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-(2,5-dimethylphenyl)-1-methyl-1H-pyrazol-3-yl)phenol
CID 135546507
2-[1-(4-methoxybenzyl)-3-phenyl-1H-pyrazol-5-yl]phenol
CID 1038912
{1-methyl-3-phenyl-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazol-4-yl}methanol
CID 1476564
[1-methyl-5-(4-methylphenoxy)-3-phenyl-1H-pyrazol-4-yl]methanol
CID 2763767
4-(2-Methoxy-5-prop-2-enylphenyl)-2-(1-methylpyrazol-3-yl)phenol
CID 136008234
1-(2,6-difluorophenyl)-2-(1-(4-methoxybenzyl)-3-methyl-1H-pyrazol-5-yl)ethanol
CID 25067457
4,5-Dimethyl-2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]phenol
CID 135465510
4-Chloro-3-[(4-chlorophenoxy)methyl]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 170759552
5-Butoxy-2-(1-methyl-4-phenoxy-5-(trifluoromethyl)-1H-pyrazol-3-YL)phenol
CID 3525396
5-(4-Methoxyphenyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole
CID 132527195
2-Cyano-4-hydroxy-5-[3-(4-methoxyphenyl)-5-methyl-1-phenyl-1H-pyrazol-4-YL]phenyl cyanide
CID 110194687
1-({3-[(3,5-Dimethylpyrazol-1-YL)methyl]-4-methoxyphenyl}methyl)-4-(2-fluorophenyl)piperidin-4-OL
CID 16674128

Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol?
The IUPAC name of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol (CID 122649451) is 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol.
What is the SMILES notation for 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol?
The canonical SMILES for 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol is Cc1cc(-c2cc(C(F)(F)F)n(C)n2)c(C)cc1OCc1c(C)cccc1O.
What is the InChIKey of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol?
The InChIKey is VDGYEPMPJAUBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-12-6-5-7-18(27)16(12)11-28-19-9-13(2)15(8-14(19)3)17-10-20(21(22,23)24)26(4)25-17/h5-10,27H,11H2,1-4H3.
What are the key properties of 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol?
2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol has a molecular weight of 390.41 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-3-methylphenol is sourced from PubChem (CID 122649451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).