2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C25H18F9N3O2 — CID 171779182

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H18F9N3O2/c26-23(27,28)16-10-15(11-17(12-16)24(29,30)31)21-14(2-1-5-37-6-8-39-9-7-37)3-4-18(22(21)38)19-13-20(36-35-19)25(32,33)34/h3-4,10-13,38H,5-9H2,(H,35,36)
InChIKeyCBGVOEYMJJIOMZ-UHFFFAOYSA-N
MW563.42 g/mol
LogP6.19
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779182) has the molecular formula C25H18F9N3O2 and a molecular weight of 563.42 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779182
Molecular FormulaC25H18F9N3O2
Molecular Weight563.42 g/mol
Exact Mass563.13
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H18F9N3O2/c26-23(27,28)16-10-15(11-17(12-16)24(29,30)31)21-14(2-1-5-37-6-8-39-9-7-37)3-4-18(22(21)38)19-13-20(36-35-19)25(32,33)34/h3-4,10-13,38H,5-9H2,(H,35,36)
InChIKeyCBGVOEYMJJIOMZ-UHFFFAOYSA-N
XLogP6.19
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.42
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Naphthalen-1-ol, 2-(5-trifluoromethyl-1H-pyrazol-3-yl)-
CID 690724
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(oxetan-3-yl)piperazin-1-yl]but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779145
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779154
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779175
Myc-IN-3
CID 171779181
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-piperidin-1-ylbut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779184
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779193
2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779194
5-ethynyl-2-[3-[4-[2-(trifluoromethyl)azirin-2-yl]phenyl]-1H-pyrazol-5-yl]phenol
CID 137167504
2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[2-(oxetan-3-yl)-2,7-diazaspiro[3.5]nonan-7-yl]prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779164
2-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(1,1-dioxothiazin-2-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 175596303
3-methyl-2-[6-[[[(3R)-oxolan-3-yl]amino]methyl]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 176229741

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779182) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(C#CCN2CCOCC2)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is CBGVOEYMJJIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F9N3O2/c26-23(27,28)16-10-15(11-17(12-16)24(29,30)31)21-14(2-1-5-37-6-8-39-9-7-37)3-4-18(22(21)38)19-13-20(36-35-19)25(32,33)34/h3-4,10-13,38H,5-9H2,(H,35,36).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 563.42 g/mol, XLogP of 6.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).