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

C13H15N5O4 — CID 5423737

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccco1
InChIInChI=1S/C13H15N5O4/c1-8(11-5-4-6-22-11)14-15-12(19)7-17-10(3)13(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,15,19)/b14-8+
InChIKeyZHCQOTSIYBLNJH-RIYZIHGNSA-N
MW305.29 g/mol
LogP1.54
Rot. Bonds5

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide (PubChem CID 5423737) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
PubChem CID5423737
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccco1
InChIInChI=1S/C13H15N5O4/c1-8(11-5-4-6-22-11)14-15-12(19)7-17-10(3)13(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,15,19)/b14-8+
InChIKeyZHCQOTSIYBLNJH-RIYZIHGNSA-N
XLogP1.54
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide (CID 5423737) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide is C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccco1.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
The InChIKey is ZHCQOTSIYBLNJH-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-8(11-5-4-6-22-11)14-15-12(19)7-17-10(3)13(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,15,19)/b14-8+.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-(furan-2-yl)ethylideneamino]acetamide has a molecular weight of 305.29 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 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-(furan-2-yl)ethylideneamino]acetamide is sourced from PubChem (CID 5423737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).