4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

C24H24N4O4 — CID 136596059

IUPAC4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/C=N/c1cccc(CCc2ccccc2C#N)c1O
InChIInChI=1S/C24H24N4O4/c1-16-20(24(32)28(27-16)13-5-10-22(29)30)15-26-21-9-4-8-18(23(21)31)12-11-17-6-2-3-7-19(17)14-25/h2-4,6-9,15,27,31H,5,10-13H2,1H3,(H,29,30)/b26-15+
InChIKeyVQXXRKZCQDCMAV-CVKSISIWSA-N
MW432.48 g/mol
LogP3.46
Rot. Bonds9

About 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid

4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (PubChem CID 136596059) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
PubChem CID136596059
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid
SMILESCc1[nH]n(CCCC(=O)O)c(=O)c1/C=N/c1cccc(CCc2ccccc2C#N)c1O
InChIInChI=1S/C24H24N4O4/c1-16-20(24(32)28(27-16)13-5-10-22(29)30)15-26-21-9-4-8-18(23(21)31)12-11-17-6-2-3-7-19(17)14-25/h2-4,6-9,15,27,31H,5,10-13H2,1H3,(H,29,30)/b26-15+
InChIKeyVQXXRKZCQDCMAV-CVKSISIWSA-N
XLogP3.46
TPSA131.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid 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-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid (CID 136596059) is 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is Cc1[nH]n(CCCC(=O)O)c(=O)c1/C=N/c1cccc(CCc2ccccc2C#N)c1O.
What is the InChIKey of 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
The InChIKey is VQXXRKZCQDCMAV-CVKSISIWSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-16-20(24(32)28(27-16)13-5-10-22(29)30)15-26-21-9-4-8-18(23(21)31)12-11-17-6-2-3-7-19(17)14-25/h2-4,6-9,15,27,31H,5,10-13H2,1H3,(H,29,30)/b26-15+.
What are the key properties of 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid?
4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-[2-(2-cyanophenyl)ethyl]-2-hydroxyphenyl]iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]butanoic acid is sourced from PubChem (CID 136596059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).