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'}

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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).