1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one

C28H34F2N4O2 — CID 11511616

IUPAC1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCN(C(=O)C(C)C)CC1)c1ccccc1
InChIInChI=1S/C28H34F2N4O2/c1-20(2)27(36)33-16-14-32(15-17-33)13-7-12-28(22-8-5-4-6-9-22)19-26(31-34(28)21(3)35)24-18-23(29)10-11-25(24)30/h4-6,8-11,18,20H,7,12-17,19H2,1-3H3/t28-/m0/s1
InChIKeyKJCOEFOQOBKWJN-NDEPHWFRSA-N
MW496.60 g/mol
LogP4.40
Rot. Bonds7

About 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 11511616) has the molecular formula C28H34F2N4O2 and a molecular weight of 496.60 g/mol. Its IUPAC name is 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID11511616
Molecular FormulaC28H34F2N4O2
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Name1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCN(C(=O)C(C)C)CC1)c1ccccc1
InChIInChI=1S/C28H34F2N4O2/c1-20(2)27(36)33-16-14-32(15-17-33)13-7-12-28(22-8-5-4-6-9-22)19-26(31-34(28)21(3)35)24-18-23(29)10-11-25(24)30/h4-6,8-11,18,20H,7,12-17,19H2,1-3H3/t28-/m0/s1
InChIKeyKJCOEFOQOBKWJN-NDEPHWFRSA-N
XLogP4.40
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
CID 68893890
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316
1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 68895289
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11576125
1-[(5S)-5-[(3S)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11959981
1-[(5R)-5-(3-amino-2-fluoropropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 70946459
[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
CID 24901511
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510
1-[5-(2,5-difluorophenyl)-2-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-1,3,4-oxadiazol-3-yl]-2-methylpropan-1-one
CID 67215022
2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate
CID 11640360

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 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) is 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCN(C(=O)C(C)C)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is KJCOEFOQOBKWJN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34F2N4O2/c1-20(2)27(36)33-16-14-32(15-17-33)13-7-12-28(22-8-5-4-6-9-22)19-26(31-34(28)21(3)35)24-18-23(29)10-11-25(24)30/h4-6,8-11,18,20H,7,12-17,19H2,1-3H3/t28-/m0/s1.
What are the key properties of 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 496.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 11511616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).