N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide

C19H21BrN4O3 — CID 137263386

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide
SMILESCCOc1ccccc1C1CC(C(=O)N/N=C/c2cc(Br)ccc2O)NN1
InChIInChI=1S/C19H21BrN4O3/c1-2-27-18-6-4-3-5-14(18)15-10-16(23-22-15)19(26)24-21-11-12-9-13(20)7-8-17(12)25/h3-9,11,15-16,22-23,25H,2,10H2,1H3,(H,24,26)/b21-11+
InChIKeyOLYPBTJPEONNRQ-SRZZPIQSSA-N
MW433.31 g/mol
LogP2.61
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide (PubChem CID 137263386) has the molecular formula C19H21BrN4O3 and a molecular weight of 433.31 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide
PubChem CID137263386
Molecular FormulaC19H21BrN4O3
Molecular Weight433.31 g/mol
Exact Mass432.08
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide
SMILESCCOc1ccccc1C1CC(C(=O)N/N=C/c2cc(Br)ccc2O)NN1
InChIInChI=1S/C19H21BrN4O3/c1-2-27-18-6-4-3-5-14(18)15-10-16(23-22-15)19(26)24-21-11-12-9-13(20)7-8-17(12)25/h3-9,11,15-16,22-23,25H,2,10H2,1H3,(H,24,26)/b21-11+
InChIKeyOLYPBTJPEONNRQ-SRZZPIQSSA-N
XLogP2.61
TPSA94.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[2-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide
CID 137265671
5-(3-ethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]pyrazolidine-3-carboxamide
CID 137270504
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-[4-[(2-chlorophenyl)methoxy]phenyl]pyrazolidine-3-carboxamide
CID 137272179
5-(2-butoxyphenyl)-N-[(E)-1H-indol-3-ylmethylideneamino]pyrazolidine-3-carboxamide
CID 137263748
N-[(E)-(2-hydroxyphenyl)methylideneamino]-5-naphthalen-1-ylpyrazolidine-3-carboxamide
CID 137257958
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(4-ethylphenyl)pyrazolidine-3-carboxamide
CID 137270542
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-5-(4-phenylmethoxyphenyl)pyrazolidine-3-carboxamide
CID 137271636
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-hydroxyphenoxy)acetamide
CID 136732387
5-(4-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazolidine-3-carboxamide
CID 137263358
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 137045325
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 5117304
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(2-tert-butylphenoxy)acetamide
CID 136688600

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide (CID 137263386) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide is CCOc1ccccc1C1CC(C(=O)N/N=C/c2cc(Br)ccc2O)NN1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide?
The InChIKey is OLYPBTJPEONNRQ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H21BrN4O3/c1-2-27-18-6-4-3-5-14(18)15-10-16(23-22-15)19(26)24-21-11-12-9-13(20)7-8-17(12)25/h3-9,11,15-16,22-23,25H,2,10H2,1H3,(H,24,26)/b21-11+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide has a molecular weight of 433.31 g/mol, XLogP of 2.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-(2-ethoxyphenyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 137263386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).