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

C21H24FN2O5P — CID 11568239

IUPAC2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate
SMILESCC(=O)N1N=C(c2cc(C)ccc2F)C[C@]1(c1ccccc1)C(C)COP(=O)(O)O
InChIInChI=1S/C21H24FN2O5P/c1-14-9-10-19(22)18(11-14)20-12-21(24(23-20)16(3)25,17-7-5-4-6-8-17)15(2)13-29-30(26,27)28/h4-11,15H,12-13H2,1-3H3,(H2,26,27,28)/t15?,21-/m1/s1
InChIKeyDAKPYMSLNKKSLA-MZVUKIKXSA-N
MW434.40 g/mol
LogP3.73
Rot. Bonds6

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

2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate (PubChem CID 11568239) has the molecular formula C21H24FN2O5P and a molecular weight of 434.40 g/mol. Its IUPAC name is 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate
PubChem CID11568239
Molecular FormulaC21H24FN2O5P
Molecular Weight434.40 g/mol
Exact Mass434.14
IUPAC Name2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate
SMILESCC(=O)N1N=C(c2cc(C)ccc2F)C[C@]1(c1ccccc1)C(C)COP(=O)(O)O
InChIInChI=1S/C21H24FN2O5P/c1-14-9-10-19(22)18(11-14)20-12-21(24(23-20)16(3)25,17-7-5-4-6-8-17)15(2)13-29-30(26,27)28/h4-11,15H,12-13H2,1-3H3,(H2,26,27,28)/t15?,21-/m1/s1
InChIKeyDAKPYMSLNKKSLA-MZVUKIKXSA-N
XLogP3.73
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate?
The IUPAC name of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate (CID 11568239) is 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate.
What is the SMILES notation for 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate?
The canonical SMILES for 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate is CC(=O)N1N=C(c2cc(C)ccc2F)C[C@]1(c1ccccc1)C(C)COP(=O)(O)O.
What is the InChIKey of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate?
The InChIKey is DAKPYMSLNKKSLA-MZVUKIKXSA-N. The full InChI is InChI=1S/C21H24FN2O5P/c1-14-9-10-19(22)18(11-14)20-12-21(24(23-20)16(3)25,17-7-5-4-6-8-17)15(2)13-29-30(26,27)28/h4-11,15H,12-13H2,1-3H3,(H2,26,27,28)/t15?,21-/m1/s1.
What are the key properties of 2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate?
2-[(3R)-2-acetyl-5-(2-fluoro-5-methylphenyl)-3-phenyl-4H-pyrazol-3-yl]propyl dihydrogen phosphate has a molecular weight of 434.40 g/mol, XLogP of 3.73, 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]propyl dihydrogen phosphate is sourced from PubChem (CID 11568239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).