(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one

C13H20N2O — CID 59888021

IUPAC(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
SMILESCC(C)/C=C/C=C1\C(=O)NN=C1C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-9(2)7-6-8-10-11(13(3,4)5)14-15-12(10)16/h6-9H,1-5H3,(H,15,16)/b7-6+,10-8-
InChIKeySPXLFOHLRVURCI-QDJLDCPTSA-N
MW220.32 g/mol
LogP2.66
Rot. Bonds2

About (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one

(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one (PubChem CID 59888021) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
PubChem CID59888021
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
SMILESCC(C)/C=C/C=C1\C(=O)NN=C1C(C)(C)C
InChIInChI=1S/C13H20N2O/c1-9(2)7-6-8-10-11(13(3,4)5)14-15-12(10)16/h6-9H,1-5H3,(H,15,16)/b7-6+,10-8-
InChIKeySPXLFOHLRVURCI-QDJLDCPTSA-N
XLogP2.66
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887922
(4Z)-3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 59887958
(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
CID 59887976
(2E)-2-[(4R)-4-methyl-4,5-dihydro-1H-pyrazol-3-yl]penta-2,4-dienamide
CID 137513348
ethane;3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-(3-methylbutyl)-1H-pyridazin-6-one
CID 143573124
(4E,5E)-5-[(Z)-but-2-enylidene]-4-ethylidene-3-methyl-1H-pyridazin-6-one;ethane
CID 143672104
3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 147202243
5-(3,3-dimethylcyclobutyl)-3-propan-2-yl-1H-pyridazin-6-one
CID 155276762
5-[(2R)-butan-2-yl]-3-propan-2-yl-1H-pyridazin-6-one
CID 155276784
(4E,5E)-4-(2-cyclopropylprop-2-enylidene)-5-ethylidene-3-propan-2-yl-1H-pyridazin-6-one
CID 168980231
5-Methyl-4-(2-methylpentylidene)-2,4-dihydro-3H-pyrazol-3-one
CID 71415246
5-(2-methylpropyl)-3-pentyl-1H-pyridazin-6-one
CID 101853699

Frequently Asked Questions

What is the IUPAC name of (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
The IUPAC name of (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one (CID 59888021) is (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one is CC(C)/C=C/C=C1\C(=O)NN=C1C(C)(C)C.
What is the InChIKey of (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
The InChIKey is SPXLFOHLRVURCI-QDJLDCPTSA-N. The full InChI is InChI=1S/C13H20N2O/c1-9(2)7-6-8-10-11(13(3,4)5)14-15-12(10)16/h6-9H,1-5H3,(H,15,16)/b7-6+,10-8-.
What are the key properties of (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one?
(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one has a molecular weight of 220.32 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one is sourced from PubChem (CID 59888021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).