N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide

C13H13FN4O3 — CID 103860977

IUPACN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
SMILESCc1c(CNC(=O)c2cc(F)ccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13FN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(14)3-4-12(11)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyZSOYIJUILYBPPF-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.71
Rot. Bonds4

About N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide

N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide (PubChem CID 103860977) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
PubChem CID103860977
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC NameN-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
SMILESCc1c(CNC(=O)c2cc(F)ccc2[N+](=O)[O-])cnn1C
InChIInChI=1S/C13H13FN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(14)3-4-12(11)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19)
InChIKeyZSOYIJUILYBPPF-UHFFFAOYSA-N
XLogP1.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.71
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

5-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861027
N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide
CID 115989525
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-nitrobenzamide
CID 106033223
2-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-nitrobenzamide
CID 831767
5-fluoro-N-[(2-hydroxyphenyl)methyl]-2-nitrobenzamide
CID 115735454
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoropyridine-3-carboxamide
CID 106049941
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-5-fluoro-2-methylbenzamide
CID 79524292
3-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 103861041
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-hydroxybenzamide
CID 104930006
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3-difluoropyridine-4-carboxamide
CID 103187314
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-fluoro-4-methoxybenzamide
CID 103860981

Frequently Asked Questions

What is the IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide (CID 103860977) is N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide is Cc1c(CNC(=O)c2cc(F)ccc2[N+](=O)[O-])cnn1C.
What is the InChIKey of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide?
The InChIKey is ZSOYIJUILYBPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8-9(7-16-17(8)2)6-15-13(19)11-5-10(14)3-4-12(11)18(20)21/h3-5,7H,6H2,1-2H3,(H,15,19).
What are the key properties of N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide?
N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide has a molecular weight of 292.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 103860977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).