(4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one

C20H16N4O2 — CID 2825117

IUPAC(4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C1/C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C20H16N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12H,1-2H3/b18-17+
InChIKeyYICZCQJFRONCSB-ISLYRVAYSA-N
MW344.37 g/mol
LogP3.13
Rot. Bonds2

About (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one

(4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one (PubChem CID 2825117) has the molecular formula C20H16N4O2 and a molecular weight of 344.37 g/mol. Its IUPAC name is (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one
PubChem CID2825117
Molecular FormulaC20H16N4O2
Molecular Weight344.37 g/mol
Exact Mass344.13
IUPAC Name(4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C1/C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C20H16N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12H,1-2H3/b18-17+
InChIKeyYICZCQJFRONCSB-ISLYRVAYSA-N
XLogP3.13
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one (CID 2825117) is (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C1/C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one?
The InChIKey is YICZCQJFRONCSB-ISLYRVAYSA-N. The full InChI is InChI=1S/C20H16N4O2/c1-13-17(19(25)23(21-13)15-9-5-3-6-10-15)18-14(2)22-24(20(18)26)16-11-7-4-8-12-16/h3-12H,1-2H3/b18-17+.
What are the key properties of (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one has a molecular weight of 344.37 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-2-phenylpyrazol-3-one is sourced from PubChem (CID 2825117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).