4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one

C31H26N3O2P — CID 2326936

IUPAC4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NP(=O)(c2cccc3ccccc23)c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C31H26N3O2P/c1-22-30(31(35)34(33(22)2)25-16-4-3-5-17-25)32-37(36,28-20-10-14-23-12-6-8-18-26(23)28)29-21-11-15-24-13-7-9-19-27(24)29/h3-21H,1-2H3,(H,32,36)
InChIKeyPLIXPOQXHLKBFY-UHFFFAOYSA-N
MW503.54 g/mol
LogP6.13
Rot. Bonds5

About 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one

4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 2326936) has the molecular formula C31H26N3O2P and a molecular weight of 503.54 g/mol. Its IUPAC name is 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID2326936
Molecular FormulaC31H26N3O2P
Molecular Weight503.54 g/mol
Exact Mass503.18
IUPAC Name4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCc1c(NP(=O)(c2cccc3ccccc23)c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C31H26N3O2P/c1-22-30(31(35)34(33(22)2)25-16-4-3-5-17-25)32-37(36,28-20-10-14-23-12-6-8-18-26(23)28)29-21-11-15-24-13-7-9-19-27(24)29/h3-21H,1-2H3,(H,32,36)
InChIKeyPLIXPOQXHLKBFY-UHFFFAOYSA-N
XLogP6.13
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.54
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-naphthalen-1-ylurea
CID 981859
CID 175754430
CID 175754430
1,5-dimethyl-4-[[phenoxy(phenyl)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11862870
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1-methoxynaphthalene-2-carboxamide
CID 1035119
4-[[(2-methoxyphenoxy)-methylphosphoryl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 659555
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
CID 21924
1,5-dimethyl-4-[[methyl-(4-propan-2-ylphenoxy)phosphoryl]amino]-2-phenylpyrazol-3-one
CID 11898095
[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]methanesulfonic acid
CID 19145
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23860913
1,5-dimethyl-4-(octylamino)-2-phenylpyrazol-3-one
CID 110823818
1,5-dimethyl-4-(naphthalen-1-ylmethylideneamino)-2-phenylpyrazol-3-one
CID 690763
1,5-dimethyl-2-phenyl-4-[2-(trifluoromethylsulfonyl)ethylamino]pyrazol-3-one
CID 4962939

Frequently Asked Questions

What is the IUPAC name of 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one (CID 2326936) is 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one is Cc1c(NP(=O)(c2cccc3ccccc23)c2cccc3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is PLIXPOQXHLKBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N3O2P/c1-22-30(31(35)34(33(22)2)25-16-4-3-5-17-25)32-37(36,28-20-10-14-23-12-6-8-18-26(23)28)29-21-11-15-24-13-7-9-19-27(24)29/h3-21H,1-2H3,(H,32,36).
What are the key properties of 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one?
4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 503.54 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dinaphthalen-1-ylphosphorylamino)-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 2326936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).