(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one

C15H20N4O2 — CID 155041765

IUPAC(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
SMILESCCN1N=C(C)/C(=C/C=C/c2c(C)[nH]n(CC)c2=O)C1=O
InChIInChI=1S/C15H20N4O2/c1-5-18-14(20)12(10(3)16-18)8-7-9-13-11(4)17-19(6-2)15(13)21/h7-9,16H,5-6H2,1-4H3/b8-7+,13-9-
InChIKeyRFIVOIUMTVPJJU-UFVXJIOISA-N
MW288.35 g/mol
LogP1.68
Rot. Bonds4

About (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one

(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one (PubChem CID 155041765) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
PubChem CID155041765
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one
SMILESCCN1N=C(C)/C(=C/C=C/c2c(C)[nH]n(CC)c2=O)C1=O
InChIInChI=1S/C15H20N4O2/c1-5-18-14(20)12(10(3)16-18)8-7-9-13-11(4)17-19(6-2)15(13)21/h7-9,16H,5-6H2,1-4H3/b8-7+,13-9-
InChIKeyRFIVOIUMTVPJJU-UFVXJIOISA-N
XLogP1.68
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.68
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 (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one (CID 155041765) is (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one is CCN1N=C(C)/C(=C/C=C/c2c(C)[nH]n(CC)c2=O)C1=O.
What is the InChIKey of (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
The InChIKey is RFIVOIUMTVPJJU-UFVXJIOISA-N. The full InChI is InChI=1S/C15H20N4O2/c1-5-18-14(20)12(10(3)16-18)8-7-9-13-11(4)17-19(6-2)15(13)21/h7-9,16H,5-6H2,1-4H3/b8-7+,13-9-.
What are the key properties of (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one?
(4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one has a molecular weight of 288.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-ethyl-4-[(E)-3-(2-ethyl-5-methyl-3-oxo-1H-pyrazol-4-yl)prop-2-enylidene]-5-methylpyrazol-3-one is sourced from PubChem (CID 155041765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).