ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

C19H18BrN3O4 — CID 170524862

IUPACethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1CNc1cc(Br)ccc1O
InChIInChI=1S/C19H18BrN3O4/c1-2-27-19(26)17-14(11-21-15-10-12(20)8-9-16(15)24)18(25)23(22-17)13-6-4-3-5-7-13/h3-10,21-22,24H,2,11H2,1H3
InChIKeyDRQLCODYCFNSTN-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.42
Rot. Bonds6

About ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate

ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 170524862) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID170524862
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Nameethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1CNc1cc(Br)ccc1O
InChIInChI=1S/C19H18BrN3O4/c1-2-27-19(26)17-14(11-21-15-10-12(20)8-9-16(15)24)18(25)23(22-17)13-6-4-3-5-7-13/h3-10,21-22,24H,2,11H2,1H3
InChIKeyDRQLCODYCFNSTN-UHFFFAOYSA-N
XLogP3.42
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-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

ethyl 4-[(2-hydroxy-5-sulfamoylphenyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 170525172
ethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63045017
ethyl 4-[(E)-(2,4-dichlorophenyl)carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 135467678
ethyl 4-[1,2-bis(4-bromophenyl)-6,6-dimethyl-4-oxo-5,7-dihydroindol-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
CID 102098184
ethyl 2-[(3-methylidene-5-oxo-1-phenylpyrazolidin-4-ylidene)methylamino]benzoate
CID 5190129
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 169089668
ethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326977
ethyl 2-methyl-3-oxo-1H-pyrazole-5-carboxylate;4-[(4-methylphenyl)sulfonylmethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylic acid
CID 158139778
ethyl (4R)-4-(5-bromo-2-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 6596382
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 3-[(5-bromo-2-hydroxyphenyl)methylamino]benzoate
CID 107737654
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate (CID 170524862) is ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is CCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1CNc1cc(Br)ccc1O.
What is the InChIKey of ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is DRQLCODYCFNSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-2-27-19(26)17-14(11-21-15-10-12(20)8-9-16(15)24)18(25)23(22-17)13-6-4-3-5-7-13/h3-10,21-22,24H,2,11H2,1H3.
What are the key properties of ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate?
ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 432.27 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-bromo-2-hydroxyanilino)methyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 170524862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).