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

C26H25ClF3N3O3 — CID 171779171

IUPAC3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCCN1CCOCC1
InChIInChI=1S/C26H25ClF3N3O3/c27-19-7-5-18(6-8-19)17-36-23-10-9-20(22-16-24(32-31-22)26(28,29)30)25(34)21(23)4-2-1-3-11-33-12-14-35-15-13-33/h5-10,16,34H,1,3,11-15,17H2,(H,31,32)
InChIKeyPYVZPNMPPAWBCC-UHFFFAOYSA-N
MW519.95 g/mol
LogP5.50
Rot. Bonds7

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

3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779171) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779171
Molecular FormulaC26H25ClF3N3O3
Molecular Weight519.95 g/mol
Exact Mass519.15
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCCN1CCOCC1
InChIInChI=1S/C26H25ClF3N3O3/c27-19-7-5-18(6-8-19)17-36-23-10-9-20(22-16-24(32-31-22)26(28,29)30)25(34)21(23)4-2-1-3-11-33-12-14-35-15-13-33/h5-10,16,34H,1,3,11-15,17H2,(H,31,32)
InChIKeyPYVZPNMPPAWBCC-UHFFFAOYSA-N
XLogP5.50
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.95
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779171) is 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCCN1CCOCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is PYVZPNMPPAWBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3/c27-19-7-5-18(6-8-19)17-36-23-10-9-20(22-16-24(32-31-22)26(28,29)30)25(34)21(23)4-2-1-3-11-33-12-14-35-15-13-33/h5-10,16,34H,1,3,11-15,17H2,(H,31,32).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 519.95 g/mol, XLogP of 5.50, 7 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-(5-morpholin-4-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).