5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide

C19H17BrN4O4 — CID 135425001

IUPAC5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cc(Br)ccc2O)c(OC)c1
InChIInChI=1S/C19H17BrN4O4/c1-27-13-4-5-14(17(8-13)28-2)18-11(9-21-23-18)10-22-24-19(26)15-7-12(20)3-6-16(15)25/h3-10,25H,1-2H3,(H,21,23)(H,24,26)/b22-10+
InChIKeyQLJNHIKHSDIEMD-LSHDLFTRSA-N
MW445.27 g/mol
LogP3.33
Rot. Bonds6

About 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide

5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide (PubChem CID 135425001) has the molecular formula C19H17BrN4O4 and a molecular weight of 445.27 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
PubChem CID135425001
Molecular FormulaC19H17BrN4O4
Molecular Weight445.27 g/mol
Exact Mass444.04
IUPAC Name5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cc(Br)ccc2O)c(OC)c1
InChIInChI=1S/C19H17BrN4O4/c1-27-13-4-5-14(17(8-13)28-2)18-11(9-21-23-18)10-22-24-19(26)15-7-12(20)3-6-16(15)25/h3-10,25H,1-2H3,(H,21,23)(H,24,26)/b22-10+
InChIKeyQLJNHIKHSDIEMD-LSHDLFTRSA-N
XLogP3.33
TPSA108.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.27
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
The IUPAC name of 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide (CID 135425001) is 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide.
What is the SMILES notation for 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
The canonical SMILES for 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide is COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cc(Br)ccc2O)c(OC)c1.
What is the InChIKey of 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
The InChIKey is QLJNHIKHSDIEMD-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H17BrN4O4/c1-27-13-4-5-14(17(8-13)28-2)18-11(9-21-23-18)10-22-24-19(26)15-7-12(20)3-6-16(15)25/h3-10,25H,1-2H3,(H,21,23)(H,24,26)/b22-10+.
What are the key properties of 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide?
5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide has a molecular weight of 445.27 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(E)-[5-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-2-hydroxybenzamide is sourced from PubChem (CID 135425001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).