N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide

C18H15BrN4O2 — CID 1268475

IUPACN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NN=Cc1cc(Br)ccc1O)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H15BrN4O2/c19-16-5-6-17(24)15(10-16)11-20-22-18(25)14-4-1-3-13(9-14)12-23-8-2-7-21-23/h1-11,24H,12H2,(H,22,25)
InChIKeyYGFFSVDOBNREDU-UHFFFAOYSA-N
MW399.25 g/mol
LogP3.16
Rot. Bonds5

About N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide

N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide (PubChem CID 1268475) has the molecular formula C18H15BrN4O2 and a molecular weight of 399.25 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
PubChem CID1268475
Molecular FormulaC18H15BrN4O2
Molecular Weight399.25 g/mol
Exact Mass398.04
IUPAC NameN-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide
SMILESO=C(NN=Cc1cc(Br)ccc1O)c1cccc(Cn2cccn2)c1
InChIInChI=1S/C18H15BrN4O2/c19-16-5-6-17(24)15(10-16)11-20-22-18(25)14-4-1-3-13(9-14)12-23-8-2-7-21-23/h1-11,24H,12H2,(H,22,25)
InChIKeyYGFFSVDOBNREDU-UHFFFAOYSA-N
XLogP3.16
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.16
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-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide (CID 1268475) is N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide is O=C(NN=Cc1cc(Br)ccc1O)c1cccc(Cn2cccn2)c1.
What is the InChIKey of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is YGFFSVDOBNREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O2/c19-16-5-6-17(24)15(10-16)11-20-22-18(25)14-4-1-3-13(9-14)12-23-8-2-7-21-23/h1-11,24H,12H2,(H,22,25).
What are the key properties of N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide?
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 399.25 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 1268475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).