5-methyl-2-phenyl-4-phenyliminopyrazol-3-one

C16H13N3O — CID 562602

IUPAC5-methyl-2-phenyl-4-phenyliminopyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=N/c1ccccc1
InChIInChI=1S/C16H13N3O/c1-12-15(17-13-8-4-2-5-9-13)16(20)19(18-12)14-10-6-3-7-11-14/h2-11H,1H3/b17-15+
InChIKeyUCPXEXHZKICDCS-BMRADRMJSA-N
MW263.30 g/mol
LogP3.18
Rot. Bonds2

About 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one

5-methyl-2-phenyl-4-phenyliminopyrazol-3-one (PubChem CID 562602) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one.

Molecular Properties

Compound Name5-methyl-2-phenyl-4-phenyliminopyrazol-3-one
PubChem CID562602
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name5-methyl-2-phenyl-4-phenyliminopyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=N/c1ccccc1
InChIInChI=1S/C16H13N3O/c1-12-15(17-13-8-4-2-5-9-13)16(20)19(18-12)14-10-6-3-7-11-14/h2-11H,1H3/b17-15+
InChIKeyUCPXEXHZKICDCS-BMRADRMJSA-N
XLogP3.18
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Mci-186
CID 4021
3H-Pyrazol-3-one, 2-(4-chlorophenyl)-2,4-dihydro-5-methyl-
CID 83055
3H-Pyrazol-3-one, 2,4-dihydro-2,5-diphenyl-
CID 78559
2,4-dihydro-5-methyl-2-phenyl-4-(phenylazo)-3H-pyrazol-3-one
CID 107537
2,4-Dihydro-5-methyl-2-(4-methylphenyl)-3H-pyrazol-3-one
CID 66591
3-Methyl-1-(3'-chlorophenyl)-2-pyrazolin-5-one
CID 66656
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-2-(4-nitrophenyl)-
CID 80816
C.I. Solvent Yellow 93
CID 5705091
3-amino-1-phenyl-4,5-dihydro-1H-pyrazol-5-one
CID 77794
1-phenyl-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-5-one
CID 668302
4,4'-Bis(1-phenyl-3-methyl-5-pyrazolone)
CID 95807
3-Methyl-1,4-diphenyl-1H-pyrazole-5(4H)-one
CID 11414033

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one?
The IUPAC name of 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one (CID 562602) is 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one.
What is the SMILES notation for 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one?
The canonical SMILES for 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=N/c1ccccc1.
What is the InChIKey of 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one?
The InChIKey is UCPXEXHZKICDCS-BMRADRMJSA-N. The full InChI is InChI=1S/C16H13N3O/c1-12-15(17-13-8-4-2-5-9-13)16(20)19(18-12)14-10-6-3-7-11-14/h2-11H,1H3/b17-15+.
What are the key properties of 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one?
5-methyl-2-phenyl-4-phenyliminopyrazol-3-one has a molecular weight of 263.30 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenyl-4-phenyliminopyrazol-3-one is sourced from PubChem (CID 562602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).