N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

C13H13N5O4 — CID 135630547

IUPACN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1
InChIInChI=1S/C13H13N5O4/c1-9(10-2-4-12(19)5-3-10)15-16-13(20)8-17-7-11(6-14-17)18(21)22/h2-7,19H,8H2,1H3,(H,16,20)/b15-9+
InChIKeyFIXSCXTUAKXVIM-OQLLNIDSSA-N
MW303.28 g/mol
LogP1.04
Rot. Bonds5

About N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide

N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 135630547) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID135630547
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1
InChIInChI=1S/C13H13N5O4/c1-9(10-2-4-12(19)5-3-10)15-16-13(20)8-17-7-11(6-14-17)18(21)22/h2-7,19H,8H2,1H3,(H,16,20)/b15-9+
InChIKeyFIXSCXTUAKXVIM-OQLLNIDSSA-N
XLogP1.04
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 ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide (CID 135630547) is N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is C/C(=N\NC(=O)Cn1cc([N+](=O)[O-])cn1)c1ccc(O)cc1.
What is the InChIKey of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is FIXSCXTUAKXVIM-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-9(10-2-4-12(19)5-3-10)15-16-13(20)8-17-7-11(6-14-17)18(21)22/h2-7,19H,8H2,1H3,(H,16,20)/b15-9+.
What are the key properties of N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide?
N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 303.28 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 135630547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).