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

C12H18N2O — CID 59887976

IUPAC(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
SMILESCCCC1=NNC(=O)/C1=C\C=C\C(C)C
InChIInChI=1S/C12H18N2O/c1-4-6-11-10(12(15)14-13-11)8-5-7-9(2)3/h5,7-9H,4,6H2,1-3H3,(H,14,15)/b7-5+,10-8-
InChIKeyRQFKGOARSXFVKD-MBRJEVFCSA-N
MW206.29 g/mol
LogP2.41
Rot. Bonds4

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

(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one (PubChem CID 59887976) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
PubChem CID59887976
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one
SMILESCCCC1=NNC(=O)/C1=C\C=C\C(C)C
InChIInChI=1S/C12H18N2O/c1-4-6-11-10(12(15)14-13-11)8-5-7-9(2)3/h5,7-9H,4,6H2,1-3H3,(H,14,15)/b7-5+,10-8-
InChIKeyRQFKGOARSXFVKD-MBRJEVFCSA-N
XLogP2.41
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 52.41
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

(4E)-4-(cyclohex-3-en-1-ylmethylidene)-3-methyl-1H-pyrazol-5-one
CID 6391620
3-Methyl-4-(3'-pentylmethylene)-5-pyrazolone
CID 129786397
3-methyl-5-propyl-1H-pyridazin-6-one
CID 54501816
(4Z)-3-methyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 59887958
(4Z)-2-methyl-4-[(E)-4-methylpent-2-enylidene]-5-propylpyrazol-3-one
CID 59887962
(4Z)-3-tert-butyl-4-[(E)-4-methylpent-2-enylidene]-1H-pyrazol-5-one
CID 59888021
2,7-Dihydroindazol-3-one
CID 68805202
3-cyclohexa-1,3-dien-1-yl-5-methyl-1H-pyridazin-6-one
CID 89128660
(4E,5E)-4,5-di(ethylidene)-3-methyl-1H-pyridazin-6-one
CID 123338280
4-Propan-2-yl-2,7a-dihydrocyclopenta[d]pyridazin-1-one
CID 134578028
(2E)-2-[(4R)-4-methyl-4,5-dihydro-1H-pyrazol-3-yl]penta-2,4-dienamide
CID 137513348
ethane;(5E)-4-methyl-3-(2-oxopropyl)-5-[(Z)-pent-2-enylidene]-1,4-dihydropyridazin-6-one
CID 141930787

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one (CID 59887976) is (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one is CCCC1=NNC(=O)/C1=C\C=C\C(C)C.
What is the InChIKey of (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one?
The InChIKey is RQFKGOARSXFVKD-MBRJEVFCSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-6-11-10(12(15)14-13-11)8-5-7-9(2)3/h5,7-9H,4,6H2,1-3H3,(H,14,15)/b7-5+,10-8-.
What are the key properties of (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one?
(4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one has a molecular weight of 206.29 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(E)-4-methylpent-2-enylidene]-3-propyl-1H-pyrazol-5-one is sourced from PubChem (CID 59887976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).