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

C14H15N5O4 — CID 3414755

IUPAC2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)n(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C14H15N5O4/c1-9-5-10(2)18(17-9)8-14(21)16-15-7-11-6-12(19(22)23)3-4-13(11)20/h3-7,20H,8H2,1-2H3,(H,16,21)
InChIKeyBNTRVQVADDUYIL-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.26
Rot. Bonds5

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

2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 3414755) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID3414755
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCc1cc(C)n(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C14H15N5O4/c1-9-5-10(2)18(17-9)8-14(21)16-15-7-11-6-12(19(22)23)3-4-13(11)20/h3-7,20H,8H2,1-2H3,(H,16,21)
InChIKeyBNTRVQVADDUYIL-UHFFFAOYSA-N
XLogP1.26
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.26
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 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide (CID 3414755) is 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is Cc1cc(C)n(CC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is BNTRVQVADDUYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-9-5-10(2)18(17-9)8-14(21)16-15-7-11-6-12(19(22)23)3-4-13(11)20/h3-7,20H,8H2,1-2H3,(H,16,21).
What are the key properties of 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 317.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylpyrazol-1-yl)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3414755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).