2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide

C15H17N5O4 — CID 135517115

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(O)cc1
InChIInChI=1S/C15H17N5O4/c1-9(12-4-6-13(21)7-5-12)16-17-14(22)8-19-11(3)15(20(23)24)10(2)18-19/h4-7,21H,8H2,1-3H3,(H,17,22)/b16-9+
InChIKeyABTCYOULJBWEOB-CXUHLZMHSA-N
MW331.33 g/mol
LogP1.65
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide (PubChem CID 135517115) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
PubChem CID135517115
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(O)cc1
InChIInChI=1S/C15H17N5O4/c1-9(12-4-6-13(21)7-5-12)16-17-14(22)8-19-11(3)15(20(23)24)10(2)18-19/h4-7,21H,8H2,1-3H3,(H,17,22)/b16-9+
InChIKeyABTCYOULJBWEOB-CXUHLZMHSA-N
XLogP1.65
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.65
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 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide (CID 135517115) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide is C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(O)cc1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
The InChIKey is ABTCYOULJBWEOB-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-9(12-4-6-13(21)7-5-12)16-17-14(22)8-19-11(3)15(20(23)24)10(2)18-19/h4-7,21H,8H2,1-3H3,(H,17,22)/b16-9+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide has a molecular weight of 331.33 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide is sourced from PubChem (CID 135517115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).