N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide

C13H13N5O4 — CID 3375356

IUPACN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C13H13N5O4/c1-9-4-5-17(16-9)8-13(20)15-14-7-10-6-11(18(21)22)2-3-12(10)19/h2-7,19H,8H2,1H3,(H,15,20)
InChIKeyDEDZKERIPTWHNE-UHFFFAOYSA-N
MW303.28 g/mol
LogP0.96
Rot. Bonds5

About N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide

N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide (PubChem CID 3375356) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide
PubChem CID3375356
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide
SMILESCc1ccn(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C13H13N5O4/c1-9-4-5-17(16-9)8-13(20)15-14-7-10-6-11(18(21)22)2-3-12(10)19/h2-7,19H,8H2,1H3,(H,15,20)
InChIKeyDEDZKERIPTWHNE-UHFFFAOYSA-N
XLogP0.96
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide (CID 3375356) is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide is Cc1ccn(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide?
The InChIKey is DEDZKERIPTWHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-9-4-5-17(16-9)8-13(20)15-14-7-10-6-11(18(21)22)2-3-12(10)19/h2-7,19H,8H2,1H3,(H,15,20).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide?
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide has a molecular weight of 303.28 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(3-methylpyrazol-1-yl)acetamide is sourced from PubChem (CID 3375356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).