4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

C30H26N3O3P — CID 3526394

IUPAC4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2OP(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H26N3O3P/c1-23-29(30(34)33(32(23)2)25-15-6-3-7-16-25)31-22-24-14-12-13-21-28(24)36-37(35,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-22H,1-2H3/b31-22+
InChIKeyXLTSPTKYFFMJBZ-DFKUXCBWSA-N
MW507.53 g/mol
LogP5.54
Rot. Bonds7

About 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 3526394) has the molecular formula C30H26N3O3P and a molecular weight of 507.53 g/mol. Its IUPAC name is 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID3526394
Molecular FormulaC30H26N3O3P
Molecular Weight507.53 g/mol
Exact Mass507.17
IUPAC Name4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(/N=C/c2ccccc2OP(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C30H26N3O3P/c1-23-29(30(34)33(32(23)2)25-15-6-3-7-16-25)31-22-24-14-12-13-21-28(24)36-37(35,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-22H,1-2H3/b31-22+
InChIKeyXLTSPTKYFFMJBZ-DFKUXCBWSA-N
XLogP5.54
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,5-dimethyl-4-[(2-methylphenyl)methylideneamino]-2-phenylpyrazol-3-one
CID 4064247
2-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]phenoxy]acetic acid;hydrate
CID 139070005
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
4-[(2-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1286562
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
4-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 56689092
copper;acetonitrile;bis(2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-6-methoxyphenolate)
CID 139200657
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 4095173
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 768004
4-(1,2-dihydroacenaphthylen-5-ylmethylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1099344
4-[(2-butoxy-5-chlorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 545014
4-[(3-bromophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 1098360

Frequently Asked Questions

What is the IUPAC name of 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 3526394) is 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(/N=C/c2ccccc2OP(=O)(c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is XLTSPTKYFFMJBZ-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H26N3O3P/c1-23-29(30(34)33(32(23)2)25-15-6-3-7-16-25)31-22-24-14-12-13-21-28(24)36-37(35,26-17-8-4-9-18-26)27-19-10-5-11-20-27/h3-22H,1-2H3/b31-22+.
What are the key properties of 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 507.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-diphenylphosphoryloxyphenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 3526394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).