ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C19H18N4O6S — CID 170525172

IUPACethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc(S(N)(=O)=O)ccc1O
InChIInChI=1S/C19H18N4O6S/c1-2-29-19(26)17-14(18(25)23(22-17)12-6-4-3-5-7-12)11-21-15-10-13(30(20,27)28)8-9-16(15)24/h3-11,22,24H,2H2,1H3,(H2,20,27,28)/b21-11+
InChIKeyLRTOMXQUMKOAFC-SRZZPIQSSA-N
MW430.44 g/mol
LogP1.45
Rot. Bonds6

About ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 170525172) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID170525172
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Nameethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc(S(N)(=O)=O)ccc1O
InChIInChI=1S/C19H18N4O6S/c1-2-29-19(26)17-14(18(25)23(22-17)12-6-4-3-5-7-12)11-21-15-10-13(30(20,27)28)8-9-16(15)24/h3-11,22,24H,2H2,1H3,(H2,20,27,28)/b21-11+
InChIKeyLRTOMXQUMKOAFC-SRZZPIQSSA-N
XLogP1.45
TPSA156.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate 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 3-[(5-tert-butyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]-4-hydroxybenzoate
CID 170524764
ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 135467678
4-ethyl-2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylideneamino]benzoic acid
CID 170525094
ethyl 2-[3-oxo-2-phenyl-4-(phenyliminomethyl)-1H-pyrazol-5-yl]acetate
CID 136785373
ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170524862
sodium;cobalt;ethyl-[4-hydroxy-3-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]phenyl]sulfonylazanium;2-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]-4-sulfamoylphenolate
CID 170845880
4-[(4-chloro-2-hydroxyphenyl)iminomethyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 170525058
3-oxo-4-(phenyliminomethyl)-2-(4-sulfonatophenyl)-1H-pyrazole-5-carboxylate
CID 135768316
ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 158139778
4-[(2-hydroxyphenyl)iminomethyl]-5-isocyano-2-phenyl-1H-pyrazol-3-one
CID 170524670
ethyl 2-hydroxy-5-sulfamoylbenzoate
CID 21312229
4-[4-[(2-ethoxyphenyl)iminomethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]-N-ethylbenzenesulfonamide
CID 135997654

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 170525172) is ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/C=N/c1cc(S(N)(=O)=O)ccc1O.
What is the InChIKey of ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is LRTOMXQUMKOAFC-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-2-29-19(26)17-14(18(25)23(22-17)12-6-4-3-5-7-12)11-21-15-10-13(30(20,27)28)8-9-16(15)24/h3-11,22,24H,2H2,1H3,(H2,20,27,28)/b21-11+.
What are the key properties of ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 430.44 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 170525172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).