2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

C28H24N4O3 — CID 71833941

IUPAC2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILESCC1=NN(c2ccc(C#N)cc2)C(=O)C1=Cc1ccccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C28H24N4O3/c1-18-8-11-23(14-19(18)2)30-27(33)17-35-26-7-5-4-6-22(26)15-25-20(3)31-32(28(25)34)24-12-9-21(16-29)10-13-24/h4-15H,17H2,1-3H3,(H,30,33)
InChIKeyAHOMKECMWCZDAS-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.00
Rot. Bonds6

About 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 71833941) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
PubChem CID71833941
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
SMILESCC1=NN(c2ccc(C#N)cc2)C(=O)C1=Cc1ccccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C28H24N4O3/c1-18-8-11-23(14-19(18)2)30-27(33)17-35-26-7-5-4-6-22(26)15-25-20(3)31-32(28(25)34)24-12-9-21(16-29)10-13-24/h4-15H,17H2,1-3H3,(H,30,33)
InChIKeyAHOMKECMWCZDAS-UHFFFAOYSA-N
XLogP5.00
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 4-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 19590264
ethyl 4-[4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate
CID 71833981
N-(3,4-dimethylphenyl)-2-[2-[(Z)-[1-(3,4-dimethylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126264511
3-[(4E)-4-[[2-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 19616446
2-(3,4-dimethylphenyl)-5-methyl-4-[(2-propoxyphenyl)methylidene]pyrazol-3-one
CID 2913592
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 1333920
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 4075865
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6003927
N-(4-bromo-3-chlorophenyl)-2-[2-methoxy-4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetamide
CID 6521429
(4E)-5-methyl-2-phenyl-4-[(2-phenylmethoxyphenyl)methylidene]pyrazol-3-one
CID 44665480
4-[(2-butoxyphenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 4289799

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 71833941) is 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is CC1=NN(c2ccc(C#N)cc2)C(=O)C1=Cc1ccccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is AHOMKECMWCZDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-18-8-11-23(14-19(18)2)30-27(33)17-35-26-7-5-4-6-22(26)15-25-20(3)31-32(28(25)34)24-12-9-21(16-29)10-13-24/h4-15H,17H2,1-3H3,(H,30,33).
What are the key properties of 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?
2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 464.53 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-cyanophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 71833941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).