(4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one

C21H18N4O2 — CID 1130374

IUPAC(4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3/b19-13+
InChIKeyDFSHSSAUZJFPSK-CPNJWEJPSA-N
MW358.40 g/mol
LogP3.28
Rot. Bonds3

About (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one

(4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one (PubChem CID 1130374) has the molecular formula C21H18N4O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
PubChem CID1130374
Molecular FormulaC21H18N4O2
Molecular Weight358.40 g/mol
Exact Mass358.14
IUPAC Name(4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3/b19-13+
InChIKeyDFSHSSAUZJFPSK-CPNJWEJPSA-N
XLogP3.28
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
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-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The IUPAC name of (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one (CID 1130374) is (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one.
What is the SMILES notation for (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The canonical SMILES for (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C/c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
The InChIKey is DFSHSSAUZJFPSK-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H18N4O2/c1-14-18(20(26)24(22-14)16-9-5-3-6-10-16)13-19-15(2)23-25(21(19)27)17-11-7-4-8-12-17/h3-13,22H,1-2H3/b19-13+.
What are the key properties of (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one?
(4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one has a molecular weight of 358.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-methyl-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-2-phenylpyrazol-3-one is sourced from PubChem (CID 1130374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).