(4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one

C13H16N4O2 — CID 5407973

IUPAC(4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C(/C)C/C(C)=C1/C(=O)NN=C1C
InChIInChI=1S/C13H16N4O2/c1-6(10-8(3)14-16-12(10)18)5-7(2)11-9(4)15-17-13(11)19/h5H2,1-4H3,(H,16,18)(H,17,19)/b10-6-,11-7+
InChIKeyQBABLFBLQXDWGX-NAKBGQTNSA-N
MW260.30 g/mol
LogP1.02
Rot. Bonds2

About (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one

(4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one (PubChem CID 5407973) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one
PubChem CID5407973
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one
SMILESCC1=NNC(=O)/C1=C(/C)C/C(C)=C1/C(=O)NN=C1C
InChIInChI=1S/C13H16N4O2/c1-6(10-8(3)14-16-12(10)18)5-7(2)11-9(4)15-17-13(11)19/h5H2,1-4H3,(H,16,18)(H,17,19)/b10-6-,11-7+
InChIKeyQBABLFBLQXDWGX-NAKBGQTNSA-N
XLogP1.02
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
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 (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one (CID 5407973) is (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one is CC1=NNC(=O)/C1=C(/C)C/C(C)=C1/C(=O)NN=C1C.
What is the InChIKey of (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one?
The InChIKey is QBABLFBLQXDWGX-NAKBGQTNSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-6(10-8(3)14-16-12(10)18)5-7(2)11-9(4)15-17-13(11)19/h5H2,1-4H3,(H,16,18)(H,17,19)/b10-6-,11-7+.
What are the key properties of (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one?
(4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one has a molecular weight of 260.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methyl-4-[(4E)-4-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)pentan-2-ylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 5407973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).