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

C27H33F2N3O3 — CID 68895289

IUPAC1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCOC1(OC)CCCN(CCC[C@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)C1
InChIInChI=1S/C27H33F2N3O3/c1-20(33)32-26(21-9-5-4-6-10-21,18-25(30-32)23-17-22(28)11-12-24(23)29)13-7-15-31-16-8-14-27(19-31,34-2)35-3/h4-6,9-12,17H,7-8,13-16,18-19H2,1-3H3/t26-/m1/s1
InChIKeyASCDIAQVZRMZSQ-AREMUKBSSA-N
MW485.58 g/mol
LogP4.68
Rot. Bonds8

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

1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (PubChem CID 68895289) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
PubChem CID68895289
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
SMILESCOC1(OC)CCCN(CCC[C@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)C1
InChIInChI=1S/C27H33F2N3O3/c1-20(33)32-26(21-9-5-4-6-10-21,18-25(30-32)23-17-22(28)11-12-24(23)29)13-7-15-31-16-8-14-27(19-31,34-2)35-3/h4-6,9-12,17H,7-8,13-16,18-19H2,1-3H3/t26-/m1/s1
InChIKeyASCDIAQVZRMZSQ-AREMUKBSSA-N
XLogP4.68
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[(5S)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11576125
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-[3-(3-methoxyazetidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11604316
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
1-[(5S)-5-[(3S)-3-amino-4-fluorobutyl]-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11959981
[5-(3-aminopropyl)-3-(2,5-difluorophenyl)-5-phenyl-4H-pyrazol-1-yl]-pyrrolidin-1-ylmethanone
CID 24901511
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)-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

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone (CID 68895289) is 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is COC1(OC)CCCN(CCC[C@]2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)C1.
What is the InChIKey of 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
The InChIKey is ASCDIAQVZRMZSQ-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-20(33)32-26(21-9-5-4-6-10-21,18-25(30-32)23-17-22(28)11-12-24(23)29)13-7-15-31-16-8-14-27(19-31,34-2)35-3/h4-6,9-12,17H,7-8,13-16,18-19H2,1-3H3/t26-/m1/s1.
What are the key properties of 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone?
1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone has a molecular weight of 485.58 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 68895289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).