(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

C16H21N3O — CID 141328189

IUPAC(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)N(C)C
InChIInChI=1S/C16H21N3O/c1-10-7-8-14(9-11(10)2)19-16(20)15(12(3)17-19)13(4)18(5)6/h7-9H,1-6H3/b15-13-
InChIKeyRQXWMCYTVJKBOB-SQFISAMPSA-N
MW271.36 g/mol
LogP2.86
Rot. Bonds2

About (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one

(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (PubChem CID 141328189) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
PubChem CID141328189
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
SMILESCC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)N(C)C
InChIInChI=1S/C16H21N3O/c1-10-7-8-14(9-11(10)2)19-16(20)15(12(3)17-19)13(4)18(5)6/h7-9H,1-6H3/b15-13-
InChIKeyRQXWMCYTVJKBOB-SQFISAMPSA-N
XLogP2.86
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
CID 177488146
4-[4-(dimethylamino)phenyl]imino-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 17354322
2-(3,4-dimethylphenyl)-4-[[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]piperazin-1-yl]methylidene]-5-methylpyrazol-3-one
CID 71820373
2-(3,4-dimethylphenyl)-5-methyl-4-(piperidin-1-ylmethylidene)pyrazol-3-one
CID 7228060
2-(3,4-dimethylphenyl)-4-[[4-[4-[[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methylamino]phenyl]anilino]methylidene]-5-methylpyrazol-3-one
CID 5285682
2-(3,4-dimethylphenyl)-5-methyl-4-(piperazin-1-ylmethylidene)pyrazol-3-one
CID 71820375
5-[(Z)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 135537510
4-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 3118158
(4Z)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6023463
(4E)-4-[(2,4-dichlorophenyl)methylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 6485116
(4E)-2-(3,4-dimethylphenyl)-5-methyl-4-[(4-nitrophenyl)methylidene]pyrazol-3-one
CID 5285899
2-(3,4-dimethylphenyl)triazole
CID 90292657

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The IUPAC name of (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one (CID 141328189) is (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C(/C)N(C)C.
What is the InChIKey of (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
The InChIKey is RQXWMCYTVJKBOB-SQFISAMPSA-N. The full InChI is InChI=1S/C16H21N3O/c1-10-7-8-14(9-11(10)2)19-16(20)15(12(3)17-19)13(4)18(5)6/h7-9H,1-6H3/b15-13-.
What are the key properties of (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one?
(4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one has a molecular weight of 271.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[1-(dimethylamino)ethylidene]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one is sourced from PubChem (CID 141328189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).