methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

C21H21N3O3 — CID 6377871

IUPACmethyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3O3/c1-23(2)16-11-9-15(10-12-16)13-18-19(14-20(25)27-3)22-24(21(18)26)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b18-13+
InChIKeyHTCZTPFENUHFEO-QGOAFFKASA-N
MW363.42 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate

methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 6377871) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
PubChem CID6377871
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C21H21N3O3/c1-23(2)16-11-9-15(10-12-16)13-18-19(14-20(25)27-3)22-24(21(18)26)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b18-13+
InChIKeyHTCZTPFENUHFEO-QGOAFFKASA-N
XLogP3.10
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(4Z)-4-[(4-chlorophenyl)methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 71625446
methyl 2-[1-(1,3-benzothiazol-2-yl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxopyrazol-3-yl]acetate
CID 4637740
methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6384488
methyl 2-[4-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]acetate
CID 5348670
4-[[4-(diethylamino)phenyl]methylidene]-5-(dimethylamino)-2-phenylpyrazol-3-one
CID 54550339
5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-nitrophenyl)-5-propylpyrazol-3-one
CID 2874094
2-(4-bromophenyl)-4-[[4-(dimethylamino)phenyl]methylidene]-5-methylpyrazol-3-one
CID 4550922
4-[[4-(dimethylamino)phenyl]methylidene]-2-(4-iodophenyl)-5-methylpyrazol-3-one
CID 3621886
4-[(4-chlorophenyl)methylidene]-2-phenyl-5-propylpyrazol-3-one
CID 2799673
(4Z)-4-[[(3E)-2-chloro-3-[[4-(dimethylamino)phenyl]methylidene]cyclohexen-1-yl]methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 59595350

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 6377871) is methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The InChIKey is HTCZTPFENUHFEO-QGOAFFKASA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23(2)16-11-9-15(10-12-16)13-18-19(14-20(25)27-3)22-24(21(18)26)17-7-5-4-6-8-17/h4-13H,14H2,1-3H3/b18-13+.
What are the key properties of methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 363.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 6377871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).