N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide

C12H8FN5O3 — CID 79496975

IUPACN-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FN5O3/c1-17-11(7(5-14)6-15-17)16-12(19)9-3-2-8(18(20)21)4-10(9)13/h2-4,6H,1H3,(H,16,19)
InChIKeyFIDWHODIKYNSKU-UHFFFAOYSA-N
MW289.23 g/mol
LogP1.59
Rot. Bonds3

About N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide

N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide (PubChem CID 79496975) has the molecular formula C12H8FN5O3 and a molecular weight of 289.23 g/mol. Its IUPAC name is N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
PubChem CID79496975
Molecular FormulaC12H8FN5O3
Molecular Weight289.23 g/mol
Exact Mass289.06
IUPAC NameN-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide
SMILESCn1ncc(C#N)c1NC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H8FN5O3/c1-17-11(7(5-14)6-15-17)16-12(19)9-3-2-8(18(20)21)4-10(9)13/h2-4,6H,1H3,(H,16,19)
InChIKeyFIDWHODIKYNSKU-UHFFFAOYSA-N
XLogP1.59
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-4-nitrobenzamide
CID 79497143
N-(4-cyano-1-methylpyrazol-5-yl)-2-methyl-5-nitrobenzamide
CID 79497144
2-chloro-N-(4-cyano-1-methylpyrazol-5-yl)-3-fluorobenzamide
CID 81453960
N-(4-cyano-1-methylpyrazol-5-yl)-4-methyl-3,5-dinitrobenzamide
CID 108737053
N-(4-cyano-1-methylpyrazol-5-yl)-4-hydroxy-2-methylbenzamide
CID 107671438
N-(4-cyano-1-methylpyrazol-5-yl)-2-methylfuran-3-carboxamide
CID 113220542
4-cyano-N-(4-cyano-1-methylpyrazol-5-yl)benzamide
CID 112723104
N-(4-cyano-1-methylpyrazol-5-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19479717
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)furan-2-carboxamide
CID 19463617
N-(4-cyano-1-methylpyrazol-5-yl)-3,4-dimethylbenzamide
CID 112723715
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide (CID 79496975) is N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide is Cn1ncc(C#N)c1NC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide?
The InChIKey is FIDWHODIKYNSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN5O3/c1-17-11(7(5-14)6-15-17)16-12(19)9-3-2-8(18(20)21)4-10(9)13/h2-4,6H,1H3,(H,16,19).
What are the key properties of N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide?
N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide has a molecular weight of 289.23 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1-methylpyrazol-5-yl)-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 79496975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).