N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide

C17H15N5O3 — CID 46935058

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESCc1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C17H15N5O3/c1-12-2-4-13(5-3-12)9-18-20-17(23)11-21-16-7-6-15(22(24)25)8-14(16)10-19-21/h2-10H,11H2,1H3,(H,20,23)/b18-9+
InChIKeySGRCLFHZKBSYIO-GIJQJNRQSA-N
MW337.34 g/mol
LogP2.40
Rot. Bonds5

About N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide

N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide (PubChem CID 46935058) has the molecular formula C17H15N5O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
PubChem CID46935058
Molecular FormulaC17H15N5O3
Molecular Weight337.34 g/mol
Exact Mass337.12
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide
SMILESCc1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C17H15N5O3/c1-12-2-4-13(5-3-12)9-18-20-17(23)11-21-16-7-6-15(22(24)25)8-14(16)10-19-21/h2-10H,11H2,1H3,(H,20,23)/b18-9+
InChIKeySGRCLFHZKBSYIO-GIJQJNRQSA-N
XLogP2.40
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide 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 N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide (CID 46935058) is N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide is Cc1ccc(/C=N/NC(=O)Cn2ncc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
The InChIKey is SGRCLFHZKBSYIO-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H15N5O3/c1-12-2-4-13(5-3-12)9-18-20-17(23)11-21-16-7-6-15(22(24)25)8-14(16)10-19-21/h2-10H,11H2,1H3,(H,20,23)/b18-9+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide?
N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide has a molecular weight of 337.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-2-(5-nitroindazol-1-yl)acetamide is sourced from PubChem (CID 46935058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).