(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one

C13H20N2O — CID 59887962

IUPAC(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
SMILESCCCC1=NN(C)C(=O)/C1=C\C=C\C(C)C
InChIInChI=1S/C13H20N2O/c1-5-7-12-11(9-6-8-10(2)3)13(16)15(4)14-12/h6,8-10H,5,7H2,1-4H3/b8-6+,11-9-
InChIKeyBTPUUNSHBSKTKI-RVNZKKONSA-N
MW220.32 g/mol
LogP2.75
Rot. Bonds4

About (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one

(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one (PubChem CID 59887962) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
PubChem CID59887962
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
SMILESCCCC1=NN(C)C(=O)/C1=C\C=C\C(C)C
InChIInChI=1S/C13H20N2O/c1-5-7-12-11(9-6-8-10(2)3)13(16)15(4)14-12/h6,8-10H,5,7H2,1-4H3/b8-6+,11-9-
InChIKeyBTPUUNSHBSKTKI-RVNZKKONSA-N
XLogP2.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one;yttrium
CID 59872787
(4Z)-5-tert-butyl-2-methyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887922
(4Z)-2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 59887935
(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
CID 59887976
4-(3,5-Diethyl-4-oxocyclohexa-2,5-dien-1-ylidene)-2,5-dimethylpyrazol-3-one
CID 60102403
2,5-dimethyl-4-[(E)-4-methylpent-2-enylidene]pyrazol-3-one
CID 158434743
2,6-Dimethyl-4-propylpyridazin-3-one
CID 164049674
4,8-Diethyl-2-methyl-6,7-dihydrophthalazin-1-one
CID 167252041
2,5-Dimethyl-4-prop-2-enylidenepyrazol-3-one
CID 59872788

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one?
The IUPAC name of (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one (CID 59887962) is (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one.
What is the SMILES notation for (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one?
The canonical SMILES for (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one is CCCC1=NN(C)C(=O)/C1=C\C=C\C(C)C.
What is the InChIKey of (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one?
The InChIKey is BTPUUNSHBSKTKI-RVNZKKONSA-N. The full InChI is InChI=1S/C13H20N2O/c1-5-7-12-11(9-6-8-10(2)3)13(16)15(4)14-12/h6,8-10H,5,7H2,1-4H3/b8-6+,11-9-.
What are the key properties of (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one?
(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one has a molecular weight of 220.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one is sourced from PubChem (CID 59887962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).