(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one

C15H14N2O3 — CID 50883796

IUPAC(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESC#CCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC
InChIInChI=1S/C15H14N2O3/c1-4-7-20-13-6-5-11(9-14(13)19-3)8-12-10(2)16-17-15(12)18/h1,5-6,8-9H,7H2,2-3H3,(H,17,18)/b12-8-
InChIKeyLECMJDTUFOHESC-WQLSENKSSA-N
MW270.29 g/mol
LogP1.60
Rot. Bonds4

About (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one

(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 50883796) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
PubChem CID50883796
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
SMILESC#CCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC
InChIInChI=1S/C15H14N2O3/c1-4-7-20-13-6-5-11(9-14(13)19-3)8-12-10(2)16-17-15(12)18/h1,5-6,8-9H,7H2,2-3H3,(H,17,18)/b12-8-
InChIKeyLECMJDTUFOHESC-WQLSENKSSA-N
XLogP1.60
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.60
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(4-butoxy-3-methoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
CID 6197233
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 121238131
(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methylidene-1,2-oxazolidin-5-one
CID 2287927
3-[(4E)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 7462130
(4E)-2-(4-methoxyphenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491479
(4E)-2-(2-chlorophenyl)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6491462
(2Z)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 126395641
2-amino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3156677
(1E,6E)-5-hydroxy-1,7-bis(3-methoxy-4-prop-2-ynoxyphenyl)hepta-1,4,6-trien-3-one
CID 173379897
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2267219
(4E)-4-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 99889666
(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126049578

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The IUPAC name of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one (CID 50883796) is (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The canonical SMILES for (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one is C#CCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC.
What is the InChIKey of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
The InChIKey is LECMJDTUFOHESC-WQLSENKSSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-4-7-20-13-6-5-11(9-14(13)19-3)8-12-10(2)16-17-15(12)18/h1,5-6,8-9H,7H2,2-3H3,(H,17,18)/b12-8-.
What are the key properties of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?
(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 270.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 50883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).