(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one

C16H20N2O3 — CID 6197233

IUPAC(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCCCCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC
InChIInChI=1S/C16H20N2O3/c1-4-5-8-21-14-7-6-12(10-15(14)20-3)9-13-11(2)17-18-16(13)19/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)/b13-9-
InChIKeyYWMABFHJBZHUDG-LCYFTJDESA-N
MW288.35 g/mol
LogP2.76
Rot. Bonds6

About (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one

(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 6197233) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID6197233
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESCCCCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC
InChIInChI=1S/C16H20N2O3/c1-4-5-8-21-14-7-6-12(10-15(14)20-3)9-13-11(2)17-18-16(13)19/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)/b13-9-
InChIKeyYWMABFHJBZHUDG-LCYFTJDESA-N
XLogP2.76
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.76
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 50883796
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126414957
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 5335957
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(3-methoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3306583
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
1-butoxy-4-(2,2-dibromoethenyl)-2-methoxybenzene
CID 129181829
1-(4-chlorophenyl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4667276
5-[(3-ethoxy-4-hexoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3386633
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3391365
(2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-one
CID 6528577

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one (CID 6197233) is (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one is CCCCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC.
What is the InChIKey of (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is YWMABFHJBZHUDG-LCYFTJDESA-N. The full InChI is InChI=1S/C16H20N2O3/c1-4-5-8-21-14-7-6-12(10-15(14)20-3)9-13-11(2)17-18-16(13)19/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19)/b13-9-.
What are the key properties of (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 288.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 6197233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).