1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one

C23H22N3O3P — CID 11862870

IUPAC1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
SMILESCc1c(N[P@@](=O)(Oc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H22N3O3P/c1-18-22(23(27)26(25(18)2)19-12-6-3-7-13-19)24-30(28,21-16-10-5-11-17-21)29-20-14-8-4-9-15-20/h3-17H,1-2H3,(H,24,28)/t30-/m0/s1
InChIKeyYAXIPULOTCLIGF-PMERELPUSA-N
MW419.42 g/mol
LogP4.49
Rot. Bonds6

About 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one (PubChem CID 11862870) has the molecular formula C23H22N3O3P and a molecular weight of 419.42 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
PubChem CID11862870
Molecular FormulaC23H22N3O3P
Molecular Weight419.42 g/mol
Exact Mass419.14
IUPAC Name1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
SMILESCc1c(N[P@@](=O)(Oc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H22N3O3P/c1-18-22(23(27)26(25(18)2)19-12-6-3-7-13-19)24-30(28,21-16-10-5-11-17-21)29-20-14-8-4-9-15-20/h3-17H,1-2H3,(H,24,28)/t30-/m0/s1
InChIKeyYAXIPULOTCLIGF-PMERELPUSA-N
XLogP4.49
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11898095
4-[[(2-methoxyphenoxy)-methylphosphoryl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 659555
CID 175754430
CID 175754430
4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2326936
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
methyl 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]benzoate
CID 26908983
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxybenzamide
CID 1043889
4-[2-(2-hydroxyphenyl)hydrazinyl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 58969767
2-(3-cyanophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
CID 4819220
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methyl-6-oxopyridazine-3-carboxamide
CID 35864182
ethyl N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamodithioate
CID 761225
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one (CID 11862870) is 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one is Cc1c(N[P@@](=O)(Oc2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one?
The InChIKey is YAXIPULOTCLIGF-PMERELPUSA-N. The full InChI is InChI=1S/C23H22N3O3P/c1-18-22(23(27)26(25(18)2)19-12-6-3-7-13-19)24-30(28,21-16-10-5-11-17-21)29-20-14-8-4-9-15-20/h3-17H,1-2H3,(H,24,28)/t30-/m0/s1.
What are the key properties of 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one has a molecular weight of 419.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 11862870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).