1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one

C21H26N3O3P — CID 11898095

IUPAC1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one
SMILESCc1c(N[P@@](C)(=O)Oc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H26N3O3P/c1-15(2)17-11-13-19(14-12-17)27-28(5,26)22-20-16(3)23(4)24(21(20)25)18-9-7-6-8-10-18/h6-15H,1-5H3,(H,22,26)/t28-/m0/s1
InChIKeyZMIXIWMWUHYFII-NDEPHWFRSA-N
MW399.43 g/mol
LogP4.92
Rot. Bonds6

About 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one

1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one (PubChem CID 11898095) has the molecular formula C21H26N3O3P and a molecular weight of 399.43 g/mol. Its IUPAC name is 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one
PubChem CID11898095
Molecular FormulaC21H26N3O3P
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one
SMILESCc1c(N[P@@](C)(=O)Oc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H26N3O3P/c1-15(2)17-11-13-19(14-12-17)27-28(5,26)22-20-16(3)23(4)24(21(20)25)18-9-7-6-8-10-18/h6-15H,1-5H3,(H,22,26)/t28-/m0/s1
InChIKeyZMIXIWMWUHYFII-NDEPHWFRSA-N
XLogP4.92
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.92
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

4-[[(2-methoxyphenoxy)-methylphosphoryl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 659555
1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11862870
CID 175754430
CID 175754430
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 95247392
4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2326936
(2S)-2-(4-chloro-3-methylphenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 1271175
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-methoxy-2-phenylacetamide
CID 40612688
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[[5-[(4-propan-2-ylphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632553
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
2-(4-chlorophenoxy)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide
CID 53285340
2-chloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 4583375
(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-fluorophenoxy)propanamide
CID 1045739

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one?
The IUPAC name of 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one (CID 11898095) is 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one is Cc1c(N[P@@](C)(=O)Oc2ccc(C(C)C)cc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one?
The InChIKey is ZMIXIWMWUHYFII-NDEPHWFRSA-N. The full InChI is InChI=1S/C21H26N3O3P/c1-15(2)17-11-13-19(14-12-17)27-28(5,26)22-20-16(3)23(4)24(21(20)25)18-9-7-6-8-10-18/h6-15H,1-5H3,(H,22,26)/t28-/m0/s1.
What are the key properties of 1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one?
1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one has a molecular weight of 399.43 g/mol, XLogP of 4.92, 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-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one is sourced from PubChem (CID 11898095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).