N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide

C13H13FN4O3 — CID 107462590

IUPACN-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
SMILESCCc1nn(C)cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN4O3/c1-3-11-12(7-17(2)16-11)15-13(19)9-6-8(18(20)21)4-5-10(9)14/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyNBVLIXSXNLTNQR-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.28
Rot. Bonds4

About N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide

N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide (PubChem CID 107462590) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide.

Molecular Properties

Compound NameN-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
PubChem CID107462590
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC NameN-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
SMILESCCc1nn(C)cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN4O3/c1-3-11-12(7-17(2)16-11)15-13(19)9-6-8(18(20)21)4-5-10(9)14/h4-7H,3H2,1-2H3,(H,15,19)
InChIKeyNBVLIXSXNLTNQR-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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

N-(2-fluoro-5-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 86827659
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 103910051
N-(3-ethyl-1-methylpyrazol-4-yl)-4-fluoro-2-hydroxybenzamide
CID 103910077
3-ethyl-1-methyl-N-(2-methyl-5-nitrophenyl)pyrazol-4-amine
CID 107463745
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorobenzamide
CID 107463012
3-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzamide
CID 106548195
N-(3-ethyl-1-methylpyrazol-4-yl)-2-iodobenzamide
CID 113349963
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-5-hydroxybenzamide
CID 107463401
N-(4-chloro-2-iodophenyl)-2-fluoro-5-nitrobenzamide
CID 103766905
N-(2-cyanophenyl)-2-fluoro-5-nitrobenzamide
CID 43377431

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide?
The IUPAC name of N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide (CID 107462590) is N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide.
What is the SMILES notation for N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide?
The canonical SMILES for N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide is CCc1nn(C)cc1NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide?
The InChIKey is NBVLIXSXNLTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-3-11-12(7-17(2)16-11)15-13(19)9-6-8(18(20)21)4-5-10(9)14/h4-7H,3H2,1-2H3,(H,15,19).
What are the key properties of N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide?
N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide has a molecular weight of 292.27 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide is sourced from PubChem (CID 107462590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).