ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate

C22H20N2O3 — CID 71833163

IUPACethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)C(=CC=Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H20N2O3/c1-3-27-22(26)18-12-14-19(15-13-18)24-21(25)20(16(2)23-24)11-7-10-17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyJNFJKAMISMQFKD-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate

ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate (PubChem CID 71833163) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
PubChem CID71833163
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Nameethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2N=C(C)C(=CC=Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C22H20N2O3/c1-3-27-22(26)18-12-14-19(15-13-18)24-21(25)20(16(2)23-24)11-7-10-17-8-5-4-6-9-17/h4-15H,3H2,1-2H3
InChIKeyJNFJKAMISMQFKD-UHFFFAOYSA-N
XLogP4.23
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.23
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'}

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Related Compounds

(4E)-5-methyl-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
CID 6339121
2-chloro-5-[(4Z)-3-methyl-5-oxo-4-[(Z)-3-phenylprop-2-enylidene]pyrazol-1-yl]benzoic acid
CID 97465873
ethyl 4-[(4Z)-4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 5428638
(4E)-5-methyl-4-[(E)-3-phenylprop-2-enylidene]-2-[3-(trifluoromethyl)phenyl]pyrazol-3-one
CID 5441504
ethyl 4-[3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]-2,5-diphenylpyrrol-1-yl]benzoate
CID 6373939
ethyl 4-[[2-[(4Z)-2,5-dioxo-4-[(E)-3-phenylprop-2-enylidene]imidazolidin-1-yl]acetyl]amino]benzoate
CID 16632842
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
ethyl 4-[(4Z)-3-methyl-5-oxo-4-[[1-(4-sulfamoylphenyl)pyrrol-2-yl]methylidene]pyrazol-1-yl]benzoate
CID 6266416
ethyl 4-[(4Z)-3-methyl-4-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoate
CID 5498165
amino 4-[(4Z)-4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonate
CID 18339059
ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 71833981
ethyl 4-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19590264

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate (CID 71833163) is ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate is CCOC(=O)c1ccc(N2N=C(C)C(=CC=Cc3ccccc3)C2=O)cc1.
What is the InChIKey of ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate?
The InChIKey is JNFJKAMISMQFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-3-27-22(26)18-12-14-19(15-13-18)24-21(25)20(16(2)23-24)11-7-10-17-8-5-4-6-9-17/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate?
ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate has a molecular weight of 360.41 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cinnamylidene-3-methyl-5-oxopyrazol-1-yl)benzoate is sourced from PubChem (CID 71833163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).