3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C22H19ClF3N3O2 — CID 171779166

IUPAC3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN(C)CC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O
InChIInChI=1S/C22H19ClF3N3O2/c1-29(2)11-3-4-17-19(31-13-14-5-7-15(23)8-6-14)10-9-16(21(17)30)18-12-20(28-27-18)22(24,25)26/h5-10,12,30H,11,13H2,1-2H3,(H,27,28)
InChIKeyXIAPCFOONCNIOH-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.95
Rot. Bonds5

About 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779166) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779166
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN(C)CC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O
InChIInChI=1S/C22H19ClF3N3O2/c1-29(2)11-3-4-17-19(31-13-14-5-7-15(23)8-6-14)10-9-16(21(17)30)18-12-20(28-27-18)22(24,25)26/h5-10,12,30H,11,13H2,1-2H3,(H,27,28)
InChIKeyXIAPCFOONCNIOH-UHFFFAOYSA-N
XLogP4.95
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779166) is 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CN(C)CC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is XIAPCFOONCNIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-29(2)11-3-4-17-19(31-13-14-5-7-15(23)8-6-14)10-9-16(21(17)30)18-12-20(28-27-18)22(24,25)26/h5-10,12,30H,11,13H2,1-2H3,(H,27,28).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 449.86 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-[3-(dimethylamino)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).