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

C26H31FN4O2 — CID 11626574

IUPAC1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C26H31FN4O2/c1-20(32)25-26(22-9-4-3-5-10-22,19-31(28-25)24-12-7-6-11-23(24)27)13-8-14-29-15-17-30(18-16-29)21(2)33/h3-7,9-12H,8,13-19H2,1-2H3
InChIKeyAFUQYGWPKAMIBT-UHFFFAOYSA-N
MW450.56 g/mol
LogP3.47
Rot. Bonds7

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

1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone (PubChem CID 11626574) has the molecular formula C26H31FN4O2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone
PubChem CID11626574
Molecular FormulaC26H31FN4O2
Molecular Weight450.56 g/mol
Exact Mass450.24
IUPAC Name1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C26H31FN4O2/c1-20(32)25-26(22-9-4-3-5-10-22,19-31(28-25)24-12-7-6-11-23(24)27)13-8-14-29-15-17-30(18-16-29)21(2)33/h3-7,9-12H,8,13-19H2,1-2H3
InChIKeyAFUQYGWPKAMIBT-UHFFFAOYSA-N
XLogP3.47
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.47
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-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
The IUPAC name of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone (CID 11626574) is 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone is CC(=O)C1=NN(c2ccccc2F)CC1(CCCN1CCN(C(C)=O)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
The InChIKey is AFUQYGWPKAMIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O2/c1-20(32)25-26(22-9-4-3-5-10-22,19-31(28-25)24-12-7-6-11-23(24)27)13-8-14-29-15-17-30(18-16-29)21(2)33/h3-7,9-12H,8,13-19H2,1-2H3.
What are the key properties of 1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
1-[4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone has a molecular weight of 450.56 g/mol, XLogP of 3.47, 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-fluorophenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone is sourced from PubChem (CID 11626574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).