2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

C14H15N5O3 — CID 6868038

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)n(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15N5O3/c1-10-6-11(2)18(17-10)9-14(20)16-15-8-12-4-3-5-13(7-12)19(21)22/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+
InChIKeyXLOZVDLJRZBCFP-OVCLIPMQSA-N
MW301.31 g/mol
LogP1.56
Rot. Bonds5

About 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide

2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (PubChem CID 6868038) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
PubChem CID6868038
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)n(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H15N5O3/c1-10-6-11(2)18(17-10)9-14(20)16-15-8-12-4-3-5-13(7-12)19(21)22/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+
InChIKeyXLOZVDLJRZBCFP-OVCLIPMQSA-N
XLogP1.56
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 51.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide (CID 6868038) is 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is Cc1cc(C)n(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is XLOZVDLJRZBCFP-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H15N5O3/c1-10-6-11(2)18(17-10)9-14(20)16-15-8-12-4-3-5-13(7-12)19(21)22/h3-8H,9H2,1-2H3,(H,16,20)/b15-8+.
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 301.31 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6868038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).