2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol

C21H19F3N2O3 — CID 135651528

IUPAC2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C21H19F3N2O3/c1-12(2)11-29-15-8-9-16(17(27)10-15)19-18(20(26-25-19)21(22,23)24)13-4-6-14(28-3)7-5-13/h4-10,27H,1,11H2,2-3H3,(H,25,26)
InChIKeyLIFGGMHVPVQMLE-UHFFFAOYSA-N
MW404.39 g/mol
LogP5.43
Rot. Bonds6

About 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol

2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol (PubChem CID 135651528) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
PubChem CID135651528
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1
InChIInChI=1S/C21H19F3N2O3/c1-12(2)11-29-15-8-9-16(17(27)10-15)19-18(20(26-25-19)21(22,23)24)13-4-6-14(28-3)7-5-13/h4-10,27H,1,11H2,2-3H3,(H,25,26)
InChIKeyLIFGGMHVPVQMLE-UHFFFAOYSA-N
XLogP5.43
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol (CID 135651528) is 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol is C=C(C)COc1ccc(-c2n[nH]c(C(F)(F)F)c2-c2ccc(OC)cc2)c(O)c1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
The InChIKey is LIFGGMHVPVQMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-12(2)11-29-15-8-9-16(17(27)10-15)19-18(20(26-25-19)21(22,23)24)13-4-6-14(28-3)7-5-13/h4-10,27H,1,11H2,2-3H3,(H,25,26).
What are the key properties of 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol?
2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol has a molecular weight of 404.39 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]-5-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 135651528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).