[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate

C19H16N2O3 — CID 6514459

IUPAC[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIInChI=1S/C19H16N2O3/c1-13-18(12-15-8-10-17(11-9-15)24-14(2)22)19(23)21(20-13)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12+
InChIKeyBOFBRFGLVZDACG-LDADJPATSA-N
MW320.35 g/mol
LogP3.42
Rot. Bonds3

About [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate

[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate (PubChem CID 6514459) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
PubChem CID6514459
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1
InChIInChI=1S/C19H16N2O3/c1-13-18(12-15-8-10-17(11-9-15)24-14(2)22)19(23)21(20-13)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12+
InChIKeyBOFBRFGLVZDACG-LDADJPATSA-N
XLogP3.42
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-Dimethoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5386459
4-(4-Methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5395481
(4E)-4-(3-Bromo-4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5286689
4-(4-Ethoxy-3-methoxy-benzylidene)-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5286690
1-Phenyl-3-methyl-4-(2-methoxyphenylmethylene)-5-pyrazolone
CID 5377598
4-({4-[(E)-(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}methyl)benzoic acid
CID 16194028
(4E)-4-(4-methoxybenzylidene)-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 5386456
6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-phenylpyridazin-3-one
CID 53363719
6-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-phenyl-4,5-dihydropyridazin-3-one
CID 57399328
6-Oxo-1-phenyl-1,6-dihydro-3-pyridazinyl 4-methoxybenzenecarboxylate
CID 1472470
4-[3-(2-Methoxy-phenyl)-1-p-tolyl-allylidene]-5-methyl-2-phenyl-2,4-dihydro-pyrazol-3-one
CID 5725578
4-({4-[(5-oxo-1-phenyl-3-propyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]phenoxy}methyl)benzoic acid
CID 5736415

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate (CID 6514459) is [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1.
What is the InChIKey of [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate?
The InChIKey is BOFBRFGLVZDACG-LDADJPATSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-13-18(12-15-8-10-17(11-9-15)24-14(2)22)19(23)21(20-13)16-6-4-3-5-7-16/h3-12H,1-2H3/b18-12+.
What are the key properties of [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate?
[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate has a molecular weight of 320.35 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 6514459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).