(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium

C25H25FN2O5P+ — CID 22988341

IUPAC(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium
SMILESCC(C)n1nc(-c2ccccc2)c(-c2ccc(F)cc2)c1C#CCO[P+](=O)CC(O)CC(=O)O
InChIInChI=1S/C25H24FN2O5P/c1-17(2)28-22(9-6-14-33-34(32)16-21(29)15-23(30)31)24(18-10-12-20(26)13-11-18)25(27-28)19-7-4-3-5-8-19/h3-5,7-8,10-13,17,21,29H,14-16H2,1-2H3/p+1
InChIKeyOMVMANTXSRTYMY-UHFFFAOYSA-O
MW483.46 g/mol
LogP4.88
Rot. Bonds9

About (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium

(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium (PubChem CID 22988341) has the molecular formula C25H25FN2O5P+ and a molecular weight of 483.46 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium
PubChem CID22988341
Molecular FormulaC25H25FN2O5P+
Molecular Weight483.46 g/mol
Exact Mass483.15
IUPAC Name(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium
SMILESCC(C)n1nc(-c2ccccc2)c(-c2ccc(F)cc2)c1C#CCO[P+](=O)CC(O)CC(=O)O
InChIInChI=1S/C25H24FN2O5P/c1-17(2)28-22(9-6-14-33-34(32)16-21(29)15-23(30)31)24(18-10-12-20(26)13-11-18)25(27-28)19-7-4-3-5-8-19/h3-5,7-8,10-13,17,21,29H,14-16H2,1-2H3/p+1
InChIKeyOMVMANTXSRTYMY-UHFFFAOYSA-O
XLogP4.88
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.46
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-5,6-diphenyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735797
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 67735676
(3-carboxy-2-hydroxypropyl)-[3-[2-cyclopropyl-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]prop-2-ynoxy]-oxophosphanium
CID 21471532
(3-carboxy-2-hydroxypropyl)-[3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
CID 67735810
(3-carboxy-2-hydroxypropyl)-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19892471
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-ynoxy]-oxophosphanium
CID 67853144
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19892493
[2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
CID 19106422
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[3-[1-(4-fluorophenyl)-3-methylnaphthalen-2-yl]prop-2-ynoxy]-oxophosphanium
CID 67853115
[4-[2-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]ethoxy]-2-hydroxy-4-oxobutyl]-methoxy-oxophosphanium
CID 67714653
[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-carboxypropyl]-[(E)-3-[5-ethyl-4-(4-fluorophenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]prop-2-enoxy]-oxophosphanium
CID 67735839
[(2S)-3-carboxy-2-hydroxypropyl]-[3-[3-(4-fluorophenyl)-1-propan-2-yl-5,6,7,8-tetrahydroindolizin-2-yl]propoxy]-oxophosphanium
CID 67908058

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium (CID 22988341) is (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium is CC(C)n1nc(-c2ccccc2)c(-c2ccc(F)cc2)c1C#CCO[P+](=O)CC(O)CC(=O)O.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium?
The InChIKey is OMVMANTXSRTYMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24FN2O5P/c1-17(2)28-22(9-6-14-33-34(32)16-21(29)15-23(30)31)24(18-10-12-20(26)13-11-18)25(27-28)19-7-4-3-5-8-19/h3-5,7-8,10-13,17,21,29H,14-16H2,1-2H3/p+1.
What are the key properties of (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium?
(3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium has a molecular weight of 483.46 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-[3-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrazol-3-yl]prop-2-ynoxy]-oxophosphanium is sourced from PubChem (CID 22988341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).