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

C21H19F3N4O2 — CID 91914524

IUPAC[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)30-17-8-6-16(7-9-17)20(29)28-12-10-27(11-13-28)19-14-18(25-26-19)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,26)
InChIKeyJTNYNNQHEDRCKL-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.94
Rot. Bonds4

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

[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 91914524) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID91914524
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)30-17-8-6-16(7-9-17)20(29)28-12-10-27(11-13-28)19-14-18(25-26-19)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,26)
InChIKeyJTNYNNQHEDRCKL-UHFFFAOYSA-N
XLogP3.94
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 91914524) is [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1.
What is the InChIKey of [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is JTNYNNQHEDRCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)30-17-8-6-16(7-9-17)20(29)28-12-10-27(11-13-28)19-14-18(25-26-19)15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,26).
What are the key properties of [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 416.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91914524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).