N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide

C12H12N4O3 — CID 2818765

IUPACN-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1
InChIInChI=1S/C12H12N4O3/c1-8-7-11(15(2)14-8)13-12(17)9-3-5-10(6-4-9)16(18)19/h3-7H,1-2H3,(H,13,17)
InChIKeyOFPGIXFBZCYFEL-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.89
Rot. Bonds3

About N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide

N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide (PubChem CID 2818765) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide
PubChem CID2818765
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1
InChIInChI=1S/C12H12N4O3/c1-8-7-11(15(2)14-8)13-12(17)9-3-5-10(6-4-9)16(18)19/h3-7H,1-2H3,(H,13,17)
InChIKeyOFPGIXFBZCYFEL-UHFFFAOYSA-N
XLogP1.89
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide (CID 2818765) is N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)n(C)n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide?
The InChIKey is OFPGIXFBZCYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-8-7-11(15(2)14-8)13-12(17)9-3-5-10(6-4-9)16(18)19/h3-7H,1-2H3,(H,13,17).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide?
N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide has a molecular weight of 260.25 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylpyrazol-3-yl)-4-nitrobenzamide is sourced from PubChem (CID 2818765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).