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

C25H23ClF3N3O3 — CID 171779177

IUPAC3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCN1CCOCC1
InChIInChI=1S/C25H23ClF3N3O3/c26-18-6-4-17(5-7-18)16-35-22-9-8-19(21-15-23(31-30-21)25(27,28)29)24(33)20(22)3-1-2-10-32-11-13-34-14-12-32/h4-9,15,33H,2,10-14,16H2,(H,30,31)
InChIKeyRENRGIKIEAFIOK-UHFFFAOYSA-N
MW505.92 g/mol
LogP5.11
Rot. Bonds6

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

3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779177) has the molecular formula C25H23ClF3N3O3 and a molecular weight of 505.92 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779177
Molecular FormulaC25H23ClF3N3O3
Molecular Weight505.92 g/mol
Exact Mass505.14
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCN1CCOCC1
InChIInChI=1S/C25H23ClF3N3O3/c26-18-6-4-17(5-7-18)16-35-22-9-8-19(21-15-23(31-30-21)25(27,28)29)24(33)20(22)3-1-2-10-32-11-13-34-14-12-32/h4-9,15,33H,2,10-14,16H2,(H,30,31)
InChIKeyRENRGIKIEAFIOK-UHFFFAOYSA-N
XLogP5.11
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.92
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779177) is 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCN1CCOCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is RENRGIKIEAFIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3/c26-18-6-4-17(5-7-18)16-35-22-9-8-19(21-15-23(31-30-21)25(27,28)29)24(33)20(22)3-1-2-10-32-11-13-34-14-12-32/h4-9,15,33H,2,10-14,16H2,(H,30,31).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 505.92 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-(4-morpholin-4-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).