1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone

C27H30F4N4O2 — CID 11577209

IUPAC1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2cc(C(F)(F)F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H30F4N4O2/c1-19(36)25-26(21-7-4-3-5-8-21,11-6-12-33-13-15-34(16-14-33)20(2)37)18-35(32-25)24-17-22(27(29,30)31)9-10-23(24)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3
InChIKeyOVPSSIXIRKPDEH-UHFFFAOYSA-N
MW518.56 g/mol
LogP4.49
Rot. Bonds7

About 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone

1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone (PubChem CID 11577209) has the molecular formula C27H30F4N4O2 and a molecular weight of 518.56 g/mol. Its IUPAC name is 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone
PubChem CID11577209
Molecular FormulaC27H30F4N4O2
Molecular Weight518.56 g/mol
Exact Mass518.23
IUPAC Name1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2cc(C(F)(F)F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H30F4N4O2/c1-19(36)25-26(21-7-4-3-5-8-21,11-6-12-33-13-15-34(16-14-33)20(2)37)18-35(32-25)24-17-22(27(29,30)31)9-10-23(24)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3
InChIKeyOVPSSIXIRKPDEH-UHFFFAOYSA-N
XLogP4.49
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone (CID 11577209) is 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone is CC(=O)C1=NN(c2cc(C(F)(F)F)ccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone?
The InChIKey is OVPSSIXIRKPDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4N4O2/c1-19(36)25-26(21-7-4-3-5-8-21,11-6-12-33-13-15-34(16-14-33)20(2)37)18-35(32-25)24-17-22(27(29,30)31)9-10-23(24)28/h3-5,7-10,17H,6,11-16,18H2,1-2H3.
What are the key properties of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone?
1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone has a molecular weight of 518.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-phenyl-3H-pyrazol-5-yl]ethanone is sourced from PubChem (CID 11577209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).