4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

C17H21N3O2 — CID 54138448

IUPAC4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(CCO)c(=O)c1C=C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N3O2/c1-13-16(17(22)20(18-13)11-12-21)6-4-5-14-7-9-15(10-8-14)19(2)3/h5-10,18,21H,11-12H2,1-3H3
InChIKeyNZJLFEXIHFNSST-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds5

About 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one

4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 54138448) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
PubChem CID54138448
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(CCO)c(=O)c1C=C=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N3O2/c1-13-16(17(22)20(18-13)11-12-21)6-4-5-14-7-9-15(10-8-14)19(2)3/h5-10,18,21H,11-12H2,1-3H3
InChIKeyNZJLFEXIHFNSST-UHFFFAOYSA-N
XLogP1.87
TPSA61.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-carboxyphenyl)-5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-4-methyl-3,6-dioxo-1H-pyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 91284475
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-(2-hydroxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 27409381
3-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile
CID 2133548
3-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-3-methylidene-5-oxopyrazolidin-1-yl]propanenitrile
CID 2133547
3-[5-(aminomethoxy)-3-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-4-methyl-6-oxo-1-pyridinyl]benzoic acid
CID 91490959
4-[3-[1-[4-(dimethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]propa-1,2-dienyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 91199309
5-[(4E,6E)-7-[4-(dimethylamino)phenyl]hepta-1,2,4,6-tetraenyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 91115731
4-[5-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-hydroxy-3-isocyano-6-oxo-4-phenyl-1-pyridinyl]benzoic acid
CID 90909601
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-2-methylideneimidazolidin-4-one
CID 90759632
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one (CID 54138448) is 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(CCO)c(=O)c1C=C=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is NZJLFEXIHFNSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-13-16(17(22)20(18-13)11-12-21)6-4-5-14-7-9-15(10-8-14)19(2)3/h5-10,18,21H,11-12H2,1-3H3.
What are the key properties of 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one?
4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 299.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(dimethylamino)phenyl]propa-1,2-dienyl]-2-(2-hydroxyethyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 54138448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).