1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone

C26H31F2N3O2 — CID 11576125

IUPAC1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCOC1CCCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)C1
InChIInChI=1S/C26H31F2N3O2/c1-19(32)31-26(20-8-4-3-5-9-20,13-7-15-30-14-6-10-22(18-30)33-2)17-25(29-31)23-16-21(27)11-12-24(23)28/h3-5,8-9,11-12,16,22H,6-7,10,13-15,17-18H2,1-2H3/t22?,26-/m0/s1
InChIKeyIMLLRTVRGIBAEB-XGCAABAXSA-N
MW455.55 g/mol
LogP4.71
Rot. Bonds7

About 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone

1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 11576125) has the molecular formula C26H31F2N3O2 and a molecular weight of 455.55 g/mol. Its IUPAC name is 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID11576125
Molecular FormulaC26H31F2N3O2
Molecular Weight455.55 g/mol
Exact Mass455.24
IUPAC Name1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCOC1CCCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)C1
InChIInChI=1S/C26H31F2N3O2/c1-19(32)31-26(20-8-4-3-5-9-20,13-7-15-30-14-6-10-22(18-30)33-2)17-25(29-31)23-16-21(27)11-12-24(23)28/h3-5,8-9,11-12,16,22H,6-7,10,13-15,17-18H2,1-2H3/t22?,26-/m0/s1
InChIKeyIMLLRTVRGIBAEB-XGCAABAXSA-N
XLogP4.71
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-[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
[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
2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate
CID 11640360
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide;3-(2,5-difluorophenyl)-N-ethyl-5-[3-(1H-imidazole-2-carbonylamino)propyl]-5-phenyl-4H-pyrazole-1-carboxamide
CID 158354900
3-methoxy-1-(4-phenylbutyl)piperidine
CID 137341272
2-fluoro-5-[(3-methoxypiperidin-1-yl)methyl]benzoic acid
CID 107880927
1'-acetyl-3'-(2,5-difluorophenyl)spiro[1H-indole-3,5'-4H-pyrazole]-2-one
CID 71011325

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 11576125) is 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is COC1CCCN(CCC[C@@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)C1.
What is the InChIKey of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is IMLLRTVRGIBAEB-XGCAABAXSA-N. The full InChI is InChI=1S/C26H31F2N3O2/c1-19(32)31-26(20-8-4-3-5-9-20,13-7-15-30-14-6-10-22(18-30)33-2)17-25(29-31)23-16-21(27)11-12-24(23)28/h3-5,8-9,11-12,16,22H,6-7,10,13-15,17-18H2,1-2H3/t22?,26-/m0/s1.
What are the key properties of 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 455.55 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 11576125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).