4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one

C16H15N2O2P — CID 102307113

IUPAC4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N2O2P/c1-12-15(16(19)18-17-12)21(20,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H2,17,18,19)
InChIKeyVVQBLKFPTXJYMC-UHFFFAOYSA-N
MW298.28 g/mol
LogP1.65
Rot. Bonds3

About 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one

4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 102307113) has the molecular formula C16H15N2O2P and a molecular weight of 298.28 g/mol. Its IUPAC name is 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID102307113
Molecular FormulaC16H15N2O2P
Molecular Weight298.28 g/mol
Exact Mass298.09
IUPAC Name4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H15N2O2P/c1-12-15(16(19)18-17-12)21(20,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H2,17,18,19)
InChIKeyVVQBLKFPTXJYMC-UHFFFAOYSA-N
XLogP1.65
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenylphosphorylbenzene;terbium
CID 86595283
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
4,5-bis(diphenylphosphoryl)-1,3,6,8-tetrahydrofuro[3,4-e][2]benzofuran
CID 102312802
dichlorochromium;bis(diphenylphosphorylbenzene)
CID 23290734
diiodocobalt;bis(diphenylphosphorylbenzene)
CID 154702808
diphenylphosphorylbenzene;oxirene
CID 174881764
9-bromo-10-diphenylphosphorylanthracene
CID 142735976
3-diphenylphosphoryl-1,2,4,5-tetrafluorobenzene
CID 172559214
5-diphenylphosphoryl-6-methyl-1-(4-methylphenyl)-2-oxo-3-phenyl-1,3,2-diazaphosphinin-2-ium-4-one
CID 177497465
1-(2-diphenylphosphorylphenyl)-2-methylbenzene
CID 15531741
1-diphenylphosphoryl-4-[(4-diphenylphosphorylphenyl)methyl]benzene;ethane
CID 160886061
ethane;methane;[methyl(phenyl)phosphoryl]benzene
CID 162150444

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one (CID 102307113) is 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is VVQBLKFPTXJYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O2P/c1-12-15(16(19)18-17-12)21(20,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H2,17,18,19).
What are the key properties of 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one?
4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 298.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphoryl-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 102307113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).