2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide

C13H13FN4O3 — CID 43377509

IUPAC2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1nccc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN4O3/c1-8(2)17-12(5-6-15-17)16-13(19)10-7-9(18(20)21)3-4-11(10)14/h3-8H,1-2H3,(H,16,19)
InChIKeyURDMBEWIJPUMSM-UHFFFAOYSA-N
MW292.27 g/mol
LogP2.76
Rot. Bonds4

About 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide

2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide (PubChem CID 43377509) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
PubChem CID43377509
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
SMILESCC(C)n1nccc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C13H13FN4O3/c1-8(2)17-12(5-6-15-17)16-13(19)10-7-9(18(20)21)3-4-11(10)14/h3-8H,1-2H3,(H,16,19)
InChIKeyURDMBEWIJPUMSM-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
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

2-fluoro-4-methyl-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 79777050
2-fluoro-5-nitro-N-pyridin-4-ylbenzamide
CID 43377474
methyl 3-nitro-5-[(2-propan-2-ylpyrazol-3-yl)carbamoyl]benzoate
CID 30183319
2-amino-N-(2-methylpyrazol-3-yl)-5-nitrobenzamide
CID 62161256
2-fluoro-N-methyl-5-nitrobenzamide
CID 43377394
3,4,5-trifluoro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 63188295
4-fluoro-2-methyl-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 112702320
2-amino-5-hydroxy-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 107073845
4-methylsulfanyl-3-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide
CID 30181993
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]propanoic acid
CID 54991135
2-fluoro-N-(2-methylsulfanylphenyl)-5-nitrobenzamide
CID 61042259

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The IUPAC name of 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide (CID 43377509) is 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The canonical SMILES for 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide is CC(C)n1nccc1NC(=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
The InChIKey is URDMBEWIJPUMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-8(2)17-12(5-6-15-17)16-13(19)10-7-9(18(20)21)3-4-11(10)14/h3-8H,1-2H3,(H,16,19).
What are the key properties of 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide?
2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide has a molecular weight of 292.27 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-nitro-N-(2-propan-2-ylpyrazol-3-yl)benzamide is sourced from PubChem (CID 43377509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).