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

C27H33FN4O2 — CID 11539950

IUPAC1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H33FN4O2/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/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1
InChIKeyRYUBEOMELHCHMO-MHZLTWQESA-N
MW464.59 g/mol
LogP3.78
Rot. Bonds7

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

1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone (PubChem CID 11539950) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone
PubChem CID11539950
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone
SMILESCC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN1CCN(C(C)=O)CC1)c1ccccc1
InChIInChI=1S/C27H33FN4O2/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/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1
InChIKeyRYUBEOMELHCHMO-MHZLTWQESA-N
XLogP3.78
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
The IUPAC name of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone (CID 11539950) is 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone.
What is the SMILES notation for 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
The canonical SMILES for 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone is CC(=O)C1=NN(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]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
The InChIKey is RYUBEOMELHCHMO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H33FN4O2/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/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1.
What are the key properties of 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone?
1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone has a molecular weight of 464.59 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[3-(4-acetylpiperazin-1-yl)propyl]-2-(2-fluoro-5-methylphenyl)-4-phenyl-3H-pyrazol-5-yl]ethanone is sourced from PubChem (CID 11539950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).