3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol

About 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol

3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol (PubChem CID 171779159) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol.

Molecular Properties

Compound Name	3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol
PubChem CID	171779159
Molecular Formula	C25H23ClF3N3O3
Molecular Weight	505.92 g/mol
Exact Mass	505.14
IUPAC Name	3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol
SMILES	Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCN2CCOCC2)c1O
InChI	InChI=1S/C25H23ClF3N3O3/c1-31-21(15-23(30-31)25(27,28)29)19-8-9-22(35-16-17-4-6-18(26)7-5-17)20(24(19)33)3-2-10-32-11-13-34-14-12-32/h4-9,15,33H,10-14,16H2,1H3
InChIKey	RYCYFKMIXVBHRJ-UHFFFAOYSA-N
XLogP	4.73
TPSA	59.75 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.92
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol?

The IUPAC name of 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol (CID 171779159) is 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol.

What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol?

The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCN2CCOCC2)c1O.

What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol?

The InChIKey is RYCYFKMIXVBHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c1-31-21(15-23(30-31)25(27,28)29)19-8-9-22(35-16-17-4-6-18(26)7-5-17)20(24(19)33)3-2-10-32-11-13-34-14-12-32/h4-9,15,33H,10-14,16H2,1H3.

What are the key properties of 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol?

3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol has a molecular weight of 505.92 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol is sourced from PubChem (CID 171779159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).