2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate

C20H22FN2O5P — CID 11640360

IUPAC2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate
SMILESCC(=O)N1N=C(c2cc(C)ccc2F)C[C@@]1(CCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C20H22FN2O5P/c1-14-8-9-18(21)17(12-14)19-13-20(23(22-19)15(2)24,10-11-28-29(25,26)27)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H2,25,26,27)/t20-/m0/s1
InChIKeyMZFRZSHJZNLSAB-FQEVSTJZSA-N
MW420.38 g/mol
LogP3.49
Rot. Bonds6

About 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate

2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate (PubChem CID 11640360) has the molecular formula C20H22FN2O5P and a molecular weight of 420.38 g/mol. Its IUPAC name is 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate
PubChem CID11640360
Molecular FormulaC20H22FN2O5P
Molecular Weight420.38 g/mol
Exact Mass420.13
IUPAC Name2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate
SMILESCC(=O)N1N=C(c2cc(C)ccc2F)C[C@@]1(CCOP(=O)(O)O)c1ccccc1
InChIInChI=1S/C20H22FN2O5P/c1-14-8-9-18(21)17(12-14)19-13-20(23(22-19)15(2)24,10-11-28-29(25,26)27)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H2,25,26,27)/t20-/m0/s1
InChIKeyMZFRZSHJZNLSAB-FQEVSTJZSA-N
XLogP3.49
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[(5R)-3-(2-fluoro-5-methylphenyl)-5-(1-hydroxypropan-2-yl)-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11646077
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
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
methyl 4-[3-[(3R)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]piperazine-1-carboxylate
CID 68896352
4-[3-[(3S)-2-acetyl-5-(2,5-difluorophenyl)-3-phenyl-4H-pyrazol-3-yl]propyl]-1-methylpiperazin-2-one
CID 11705148
1-[(5R)-3-(2,5-difluorophenyl)-5-[3-(3,3-dimethoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 68895289
5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-dimethyl-5-phenyl-4H-pyrazole-1-carboxamide
CID 24901510
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)-3-(2,5-difluorophenyl)-5-[3-(3-methoxypiperidin-1-yl)propyl]-5-phenyl-4H-pyrazol-1-yl]ethanone
CID 11576125
2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
CID 87391331

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate?
The IUPAC name of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate (CID 11640360) is 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate is CC(=O)N1N=C(c2cc(C)ccc2F)C[C@@]1(CCOP(=O)(O)O)c1ccccc1.
What is the InChIKey of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate?
The InChIKey is MZFRZSHJZNLSAB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22FN2O5P/c1-14-8-9-18(21)17(12-14)19-13-20(23(22-19)15(2)24,10-11-28-29(25,26)27)16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H2,25,26,27)/t20-/m0/s1.
What are the key properties of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate?
2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate has a molecular weight of 420.38 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]ethyl dihydrogen phosphate is sourced from PubChem (CID 11640360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).