5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C25H27F3N2O3 — CID 137183239

IUPAC5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCCc1ccc(Oc2c(-c3ccc(OCC4CCCCC4)cc3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O3/c1-2-16-8-10-18(11-9-16)33-23-22(29-30-24(23)25(26,27)28)20-13-12-19(14-21(20)31)32-15-17-6-4-3-5-7-17/h8-14,17,31H,2-7,15H2,1H3,(H,29,30)
InChIKeyYSOGRIRYXWONQN-UHFFFAOYSA-N
MW460.50 g/mol
LogP7.11
Rot. Bonds7

About 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 137183239) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID137183239
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCCc1ccc(Oc2c(-c3ccc(OCC4CCCCC4)cc3O)n[nH]c2C(F)(F)F)cc1
InChIInChI=1S/C25H27F3N2O3/c1-2-16-8-10-18(11-9-16)33-23-22(29-30-24(23)25(26,27)28)20-13-12-19(14-21(20)31)32-15-17-6-4-3-5-7-17/h8-14,17,31H,2-7,15H2,1H3,(H,29,30)
InChIKeyYSOGRIRYXWONQN-UHFFFAOYSA-N
XLogP7.11
TPSA67.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 137183239) is 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CCc1ccc(Oc2c(-c3ccc(OCC4CCCCC4)cc3O)n[nH]c2C(F)(F)F)cc1.
What is the InChIKey of 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is YSOGRIRYXWONQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-2-16-8-10-18(11-9-16)33-23-22(29-30-24(23)25(26,27)28)20-13-12-19(14-21(20)31)32-15-17-6-4-3-5-7-17/h8-14,17,31H,2-7,15H2,1H3,(H,29,30).
What are the key properties of 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 460.50 g/mol, XLogP of 7.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethoxy)-2-[4-(4-ethylphenoxy)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 137183239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).