2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

C13H13N5O5 — CID 130410481

IUPAC2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1ccc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H13N5O5/c1-8(7-17-5-4-12(16-17)18(22)23)14-15-13(21)10-3-2-9(19)6-11(10)20/h2-6,19-20H,7H2,1H3,(H,15,21)/b14-8+
InChIKeyITBNDFHARYEYIL-RIYZIHGNSA-N
MW319.28 g/mol
LogP1.01
Rot. Bonds5

About 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide

2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (PubChem CID 130410481) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
PubChem CID130410481
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC Name2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide
SMILESC/C(Cn1ccc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIInChI=1S/C13H13N5O5/c1-8(7-17-5-4-12(16-17)18(22)23)14-15-13(21)10-3-2-9(19)6-11(10)20/h2-6,19-20H,7H2,1H3,(H,15,21)/b14-8+
InChIKeyITBNDFHARYEYIL-RIYZIHGNSA-N
XLogP1.01
TPSA142.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide 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 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The IUPAC name of 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide (CID 130410481) is 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide.
What is the SMILES notation for 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The canonical SMILES for 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is C/C(Cn1ccc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O.
What is the InChIKey of 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
The InChIKey is ITBNDFHARYEYIL-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-8(7-17-5-4-12(16-17)18(22)23)14-15-13(21)10-3-2-9(19)6-11(10)20/h2-6,19-20H,7H2,1H3,(H,15,21)/b14-8+.
What are the key properties of 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide?
2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide has a molecular weight of 319.28 g/mol, XLogP of 1.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-[(E)-1-(3-nitropyrazol-1-yl)propan-2-ylideneamino]benzamide is sourced from PubChem (CID 130410481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).