4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

C20H19N3O3 — CID 170525094

IUPAC4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCCc1ccc(C(=O)O)c(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C20H19N3O3/c1-3-14-9-10-16(20(25)26)18(11-14)21-12-17-13(2)22-23(19(17)24)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3,(H,25,26)/b21-12+
InChIKeyGSJYHKGOOXIRSY-CIAFOILYSA-N
MW349.39 g/mol
LogP3.49
Rot. Bonds5

About 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid

4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (PubChem CID 170525094) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
PubChem CID170525094
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
SMILESCCc1ccc(C(=O)O)c(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C20H19N3O3/c1-3-14-9-10-16(20(25)26)18(11-14)21-12-17-13(2)22-23(19(17)24)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3,(H,25,26)/b21-12+
InChIKeyGSJYHKGOOXIRSY-CIAFOILYSA-N
XLogP3.49
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid 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

2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-5-phenylbenzoic acid
CID 170525097
2-hydroxy-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 135699749
2-methyl-6-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170524683
2-[[5-(4-ethylphenyl)-2-(3-isocyanophenyl)-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-(hydroxymethyl)benzoic acid
CID 170525151
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3112351
N,N-diethyl-4-[4-[(2-ethylphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzamide
CID 135601256
2-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135628591
2-hydroxy-4-[[2-(4-iodophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]benzoic acid
CID 135699752
5-chloro-2-[[2-[4-(hydroxymethyl)phenyl]-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-3-methylbenzoic acid
CID 170525153
4-[(4-bromophenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 3969592
3-[[2-(4-bromophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-4-methylbenzoic acid
CID 135699745

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid (CID 170525094) is 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is CCc1ccc(C(=O)O)c(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
The InChIKey is GSJYHKGOOXIRSY-CIAFOILYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-3-14-9-10-16(20(25)26)18(11-14)21-12-17-13(2)22-23(19(17)24)15-7-5-4-6-8-15/h4-12,22H,3H2,1-2H3,(H,25,26)/b21-12+.
What are the key properties of 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid?
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 170525094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).