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

C12H11FN4O3 — CID 62680904

IUPACN-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)n(C)n1
InChIInChI=1S/C12H11FN4O3/c1-7-5-11(16(2)15-7)14-12(18)8-3-4-10(17(19)20)9(13)6-8/h3-6H,1-2H3,(H,14,18)
InChIKeyLXTLBOWVANXEMS-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.03
Rot. Bonds3

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

N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide (PubChem CID 62680904) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide
PubChem CID62680904
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC NameN-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)n(C)n1
InChIInChI=1S/C12H11FN4O3/c1-7-5-11(16(2)15-7)14-12(18)8-3-4-10(17(19)20)9(13)6-8/h3-6H,1-2H3,(H,14,18)
InChIKeyLXTLBOWVANXEMS-UHFFFAOYSA-N
XLogP2.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.03
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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Related Compounds

4-amino-N-(2,5-dimethylpyrazol-3-yl)-3-methylbenzamide
CID 16784587
N-(3,4-dimethylphenyl)-3-fluoro-4-nitrobenzamide
CID 62682340
3-methyl-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-4-nitrobenzamide
CID 43018544
N-(2,5-dimethylpyrazol-3-yl)-4-[(4-methyl-3-nitrophenyl)sulfonylamino]benzamide
CID 46412532
N-(2,5-dimethylpyrazol-3-yl)-5-methyl-4-nitrothiophene-2-carboxamide
CID 46412654
3-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-nitrobenzamide
CID 115661259
4-tert-butyl-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 10038843
N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
CID 62681982
N-(3,4-dichlorophenyl)-3-fluoro-4-nitrobenzamide
CID 62680379
N-[2-(2-fluorophenyl)-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 47027812
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 63302478
3-fluoro-4-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 55103700

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide?
The IUPAC name of N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide (CID 62680904) is N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)n(C)n1.
What is the InChIKey of N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide?
The InChIKey is LXTLBOWVANXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-7-5-11(16(2)15-7)14-12(18)8-3-4-10(17(19)20)9(13)6-8/h3-6H,1-2H3,(H,14,18).
What are the key properties of N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide?
N-(2,5-dimethylpyrazol-3-yl)-3-fluoro-4-nitrobenzamide has a molecular weight of 278.24 g/mol, XLogP of 2.03, 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)-3-fluoro-4-nitrobenzamide is sourced from PubChem (CID 62680904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).