N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide

C18H14BrClN4O2 — CID 135620001

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14BrClN4O2/c19-14-3-6-17(25)13(9-14)10-21-22-18(26)16-7-8-24(23-16)11-12-1-4-15(20)5-2-12/h1-10,25H,11H2,(H,22,26)/b21-10+
InChIKeyQYWMQTACPYOZPI-UFFVCSGVSA-N
MW433.69 g/mol
LogP3.82
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 135620001) has the molecular formula C18H14BrClN4O2 and a molecular weight of 433.69 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID135620001
Molecular FormulaC18H14BrClN4O2
Molecular Weight433.69 g/mol
Exact Mass432.00
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)ccc1O)c1ccn(Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C18H14BrClN4O2/c19-14-3-6-17(25)13(9-14)10-21-22-18(26)16-7-8-24(23-16)11-12-1-4-15(20)5-2-12/h1-10,25H,11H2,(H,22,26)/b21-10+
InChIKeyQYWMQTACPYOZPI-UFFVCSGVSA-N
XLogP3.82
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.69
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide (CID 135620001) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is O=C(N/N=C/c1cc(Br)ccc1O)c1ccn(Cc2ccc(Cl)cc2)n1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is QYWMQTACPYOZPI-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H14BrClN4O2/c19-14-3-6-17(25)13(9-14)10-21-22-18(26)16-7-8-24(23-16)11-12-1-4-15(20)5-2-12/h1-10,25H,11H2,(H,22,26)/b21-10+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 433.69 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-1-[(4-chlorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 135620001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).