[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C21H18F4N4O2 — CID 91887728

IUPAC[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C21H18F4N4O2/c22-16-6-4-14(5-7-16)18-13-19(27-26-18)28-8-10-29(11-9-28)20(30)15-2-1-3-17(12-15)31-21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27)
InChIKeyRUHXUDXSROJFTL-UHFFFAOYSA-N
MW434.39 g/mol
LogP4.08
Rot. Bonds4

About [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 91887728) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID91887728
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1
InChIInChI=1S/C21H18F4N4O2/c22-16-6-4-14(5-7-16)18-13-19(27-26-18)28-8-10-29(11-9-28)20(30)15-2-1-3-17(12-15)31-21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27)
InChIKeyRUHXUDXSROJFTL-UHFFFAOYSA-N
XLogP4.08
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 91887728) is [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)N1CCN(c2cc(-c3ccc(F)cc3)[nH]n2)CC1.
What is the InChIKey of [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is RUHXUDXSROJFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c22-16-6-4-14(5-7-16)18-13-19(27-26-18)28-8-10-29(11-9-28)20(30)15-2-1-3-17(12-15)31-21(23,24)25/h1-7,12-13H,8-11H2,(H,26,27).
What are the key properties of [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 434.39 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91887728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).