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

C24H27F2N3OS — CID 68893890

IUPAC1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCSCC1)c1ccccc1
InChIInChI=1S/C24H27F2N3OS/c1-18(30)29-24(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)17-23(27-29)21-16-20(25)8-9-22(21)26/h2-4,6-9,16H,5,10-15,17H2,1H3/t24-/m0/s1
InChIKeyHVDWDGCMGCPDBA-DEOSSOPVSA-N
MW443.56 g/mol
LogP4.65
Rot. Bonds6

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

1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone (PubChem CID 68893890) has the molecular formula C24H27F2N3OS and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
PubChem CID68893890
Molecular FormulaC24H27F2N3OS
Molecular Weight443.56 g/mol
Exact Mass443.18
IUPAC Name1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCSCC1)c1ccccc1
InChIInChI=1S/C24H27F2N3OS/c1-18(30)29-24(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)17-23(27-29)21-16-20(25)8-9-22(21)26/h2-4,6-9,16H,5,10-15,17H2,1H3/t24-/m0/s1
InChIKeyHVDWDGCMGCPDBA-DEOSSOPVSA-N
XLogP4.65
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.65
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-[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
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
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-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone (CID 68893890) is 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone is CC(=O)N1N=C(c2cc(F)ccc2F)C[C@@]1(CCCN1CCSCC1)c1ccccc1.
What is the InChIKey of 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone?
The InChIKey is HVDWDGCMGCPDBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27F2N3OS/c1-18(30)29-24(19-6-3-2-4-7-19,10-5-11-28-12-14-31-15-13-28)17-23(27-29)21-16-20(25)8-9-22(21)26/h2-4,6-9,16H,5,10-15,17H2,1H3/t24-/m0/s1.
What are the key properties of 1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone?
1-[(5S)-3-(2,5-difluorophenyl)-5-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone has a molecular weight of 443.56 g/mol, XLogP of 4.65, 6 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-phenyl-5-(3-thiomorpholin-4-ylpropyl)-4H-pyrazol-1-yl]ethanone is sourced from PubChem (CID 68893890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).