(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one

C14H17N3O — CID 177488146

IUPAC(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/C)N(C)C
InChIInChI=1S/C14H17N3O/c1-10-13(11(2)16(3)4)14(18)17(15-10)12-8-6-5-7-9-12/h5-9H,1-4H3/b13-11-
InChIKeyKUSYGJVEVDRNIX-QBFSEMIESA-N
MW243.31 g/mol
LogP2.24
Rot. Bonds2

About (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one

(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 177488146) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
PubChem CID177488146
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C(/C)N(C)C
InChIInChI=1S/C14H17N3O/c1-10-13(11(2)16(3)4)14(18)17(15-10)12-8-6-5-7-9-12/h5-9H,1-4H3/b13-11-
InChIKeyKUSYGJVEVDRNIX-QBFSEMIESA-N
XLogP2.24
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.24
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]-2-(3,4-dimethylphenyl)-5-methylpyrazol-3-one
CID 141328189
5-methyl-4-[[2-[[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6843684
(4E)-4-(dimethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 2799571
(4Z)-5-methyl-4-(4-methyl-1-phenylpent-2-enylidene)-2-phenylpyrazol-3-one
CID 59033998
(4Z)-5-methyl-4-[[2-[2-[[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)-phenylmethyl]amino]phenyl]anilino]-phenylmethylidene]-2-phenylpyrazol-3-one
CID 6113219
imino-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)azanium
CID 6334003
4-[3-(4-chlorophenyl)-1-phenylprop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 23850513
(4E)-4-[(Z)-3-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)prop-2-enylidene]-5-methyl-2-phenylpyrazol-3-one
CID 92948116
(4Z)-5-methyl-2-phenyl-4-[(N-phenylanilino)methylidene]pyrazol-3-one
CID 6081178
(4E)-4-(diethylaminomethylidene)-5-methyl-2-phenylpyrazol-3-one
CID 6383687
(4Z)-4-[[benzyl(hydroxy)amino]methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 2860693
N-[4-[4-[4-[4-(dimethylamino)phenyl]but-3-en-2-ylidene]-3-methyl-5-oxopyrazol-1-yl]phenyl]methanesulfonamide
CID 58966021

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one?
The IUPAC name of (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one (CID 177488146) is (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one.
What is the SMILES notation for (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one?
The canonical SMILES for (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one is CC1=NN(c2ccccc2)C(=O)/C1=C(/C)N(C)C.
What is the InChIKey of (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one?
The InChIKey is KUSYGJVEVDRNIX-QBFSEMIESA-N. The full InChI is InChI=1S/C14H17N3O/c1-10-13(11(2)16(3)4)14(18)17(15-10)12-8-6-5-7-9-12/h5-9H,1-4H3/b13-11-.
What are the key properties of (4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one?
(4Z)-4-[1-(dimethylamino)ethylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 243.31 g/mol, XLogP of 2.24, 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]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 177488146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).