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

C24H22N2O4 — CID 6384488

IUPACmethyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C24H22N2O4/c1-24(2,29)14-13-17-9-11-18(12-10-17)15-20-21(16-22(27)30-3)25-26(23(20)28)19-7-5-4-6-8-19/h4-12,15,29H,16H2,1-3H3/b20-15+
InChIKeyIPQBGBPMIYLZBG-HMMYKYKNSA-N
MW402.45 g/mol
LogP3.16
Rot. Bonds4

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

methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (PubChem CID 6384488) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
PubChem CID6384488
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Namemethyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
SMILESCOC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C#CC(C)(C)O)cc1
InChIInChI=1S/C24H22N2O4/c1-24(2,29)14-13-17-9-11-18(12-10-17)15-20-21(16-22(27)30-3)25-26(23(20)28)19-7-5-4-6-8-19/h4-12,15,29H,16H2,1-3H3/b20-15+
InChIKeyIPQBGBPMIYLZBG-HMMYKYKNSA-N
XLogP3.16
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.16
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The IUPAC name of methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate (CID 6384488) is methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate.
What is the SMILES notation for methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The canonical SMILES for methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is COC(=O)CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C#CC(C)(C)O)cc1.
What is the InChIKey of methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
The InChIKey is IPQBGBPMIYLZBG-HMMYKYKNSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-24(2,29)14-13-17-9-11-18(12-10-17)15-20-21(16-22(27)30-3)25-26(23(20)28)19-7-5-4-6-8-19/h4-12,15,29H,16H2,1-3H3/b20-15+.
What are the key properties of methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate?
methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate has a molecular weight of 402.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4E)-4-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate is sourced from PubChem (CID 6384488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).