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

C25H23ClF3N3O3 — CID 171779159

IUPAC3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCN2CCOCC2)c1O
InChIInChI=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
InChIKeyRYCYFKMIXVBHRJ-UHFFFAOYSA-N
MW505.92 g/mol
LogP4.73
Rot. Bonds5

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 Name3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol
PubChem CID171779159
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name3-[(4-chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCN2CCOCC2)c1O
InChIInChI=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
InChIKeyRYCYFKMIXVBHRJ-UHFFFAOYSA-N
XLogP4.73
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.92
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).