3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide

C13H13FN4O3 — CID 62680932

IUPAC3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
SMILESCC(Cn1cccn1)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN4O3/c1-9(8-17-6-2-5-15-17)16-13(19)10-3-4-12(18(20)21)11(14)7-10/h2-7,9H,8H2,1H3,(H,16,19)
InChIKeyXCXWDDBFNLHXHT-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.75
Rot. Bonds5

About 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide

3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide (PubChem CID 62680932) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide.

Molecular Properties

Compound Name3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
PubChem CID62680932
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
SMILESCC(Cn1cccn1)NC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN4O3/c1-9(8-17-6-2-5-15-17)16-13(19)10-3-4-12(18(20)21)11(14)7-10/h2-7,9H,8H2,1H3,(H,16,19)
InChIKeyXCXWDDBFNLHXHT-UHFFFAOYSA-N
XLogP1.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.75
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-chloro-3-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61041075
N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-4-nitrobenzamide
CID 62682502
3,5-dihydroxy-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 103891981
3-ethoxy-4-methoxy-N-[(2S)-1-pyrazol-1-ylpropan-2-yl]benzamide
CID 38607050
3-amino-4-(dimethylamino)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459817
3-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzamide
CID 103919912
4-(aminomethyl)-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 43695373
2-(aminomethyl)-N-(1-pyrazol-1-ylpropan-2-yl)pyridine-4-carboxamide
CID 114325720
N-(3,3-dimethylbutan-2-yl)-3-fluoro-4-nitrobenzamide
CID 113235175
3-fluoro-4-nitro-N-(1-pyridin-3-ylethyl)benzamide
CID 62681449

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The IUPAC name of 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide (CID 62680932) is 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide.
What is the SMILES notation for 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The canonical SMILES for 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide is CC(Cn1cccn1)NC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
The InChIKey is XCXWDDBFNLHXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-9(8-17-6-2-5-15-17)16-13(19)10-3-4-12(18(20)21)11(14)7-10/h2-7,9H,8H2,1H3,(H,16,19).
What are the key properties of 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide?
3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide has a molecular weight of 292.27 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-nitro-N-(1-pyrazol-1-ylpropan-2-yl)benzamide is sourced from PubChem (CID 62680932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).