1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone

C27H34FN4O2+ — CID 24916962

IUPAC1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone
SMILESCC(=O)C1N=[N+](c2cc(C)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H34FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18,26H,7,12-17,19H2,1-3H3/q+1/t26?,27-/m0/s1
InChIKeyXGKIDLODZRUZDX-GEVKEYJPSA-N
MW465.59 g/mol
LogP4.08
Rot. Bonds7

About 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone

1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone (PubChem CID 24916962) has the molecular formula C27H34FN4O2+ and a molecular weight of 465.59 g/mol. Its IUPAC name is 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone
PubChem CID24916962
Molecular FormulaC27H34FN4O2+
Molecular Weight465.59 g/mol
Exact Mass465.27
IUPAC Name1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone
SMILESCC(=O)C1N=[N+](c2cc(C)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H34FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18,26H,7,12-17,19H2,1-3H3/q+1/t26?,27-/m0/s1
InChIKeyXGKIDLODZRUZDX-GEVKEYJPSA-N
XLogP4.08
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,3aR)-3-[3-(4-acetylpiperazin-1-yl)propyl]-8-fluoro-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11662966
1-[4-[3-(2-acetyl-8-fluoro-3-phenyl-3a,4-dihydrochromeno[4,3-c]pyrazol-3-yl)propyl]piperazin-1-yl]ethanone
CID 11554748
1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
CID 11511616
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 62515821
(2-fluoro-5-methylphenyl)-(4-propylpiperazin-1-yl)methanone
CID 62508835
(4-butylpiperazin-1-yl)-(2-fluorophenyl)methanone
CID 113072774
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
1-[(3R,3aR)-8-fluoro-3-[3-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]propyl]-3-phenyl-3a,4-dihydropyrazolo[5,1-c][1,4]benzoxazin-2-yl]ethanone
CID 11504704
2-[3-(4-acetylpiperazin-1-yl)propyl]isoindole-1,3-dione
CID 29230770
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone (CID 24916962) is 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone is CC(=O)C1N=[N+](c2cc(C)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone?
The InChIKey is XGKIDLODZRUZDX-GEVKEYJPSA-N. The full InChI is InChI=1S/C27H34FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18,26H,7,12-17,19H2,1-3H3/q+1/t26?,27-/m0/s1.
What are the key properties of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone?
1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone has a molecular weight of 465.59 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-1-(2-fluoro-5-methylphenyl)-4-phenyl-3,5-dihydropyrazol-1-ium-3-yl]ethanone is sourced from PubChem (CID 24916962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).