4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate

C25H19N2O4- — CID 7311155

IUPAC4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C25H20N2O4/c1-17-22(24(28)27(26-17)21-8-3-2-4-9-21)15-20-7-5-6-10-23(20)31-16-18-11-13-19(14-12-18)25(29)30/h2-15H,16H2,1H3,(H,29,30)/p-1/b22-15+
InChIKeyVCMQJKNKSZPWDE-PXLXIMEGSA-M
MW411.44 g/mol
LogP3.44
Rot. Bonds6

About 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate

4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate (PubChem CID 7311155) has the molecular formula C25H19N2O4- and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate
PubChem CID7311155
Molecular FormulaC25H19N2O4-
Molecular Weight411.44 g/mol
Exact Mass411.14
IUPAC Name4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate
SMILESCC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C25H20N2O4/c1-17-22(24(28)27(26-17)21-8-3-2-4-9-21)15-20-7-5-6-10-23(20)31-16-18-11-13-19(14-12-18)25(29)30/h2-15H,16H2,1H3,(H,29,30)/p-1/b22-15+
InChIKeyVCMQJKNKSZPWDE-PXLXIMEGSA-M
XLogP3.44
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
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'}

Analyze 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate 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 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate?
The IUPAC name of 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate (CID 7311155) is 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate is CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate?
The InChIKey is VCMQJKNKSZPWDE-PXLXIMEGSA-M. The full InChI is InChI=1S/C25H20N2O4/c1-17-22(24(28)27(26-17)21-8-3-2-4-9-21)15-20-7-5-6-10-23(20)31-16-18-11-13-19(14-12-18)25(29)30/h2-15H,16H2,1H3,(H,29,30)/p-1/b22-15+.
What are the key properties of 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate?
4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate has a molecular weight of 411.44 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7311155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).