3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide

C12H11FN4O3 — CID 63302478

IUPAC3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H11FN4O3/c1-16-9(4-5-15-16)7-14-12(18)8-2-3-11(17(19)20)10(13)6-8/h2-6H,7H2,1H3,(H,14,18)
InChIKeyQZTGTYMVNOEMNE-UHFFFAOYSA-N
MW278.24 g/mol
LogP1.40
Rot. Bonds4

About 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide

3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide (PubChem CID 63302478) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
PubChem CID63302478
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
SMILESCn1nccc1CNC(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H11FN4O3/c1-16-9(4-5-15-16)7-14-12(18)8-2-3-11(17(19)20)10(13)6-8/h2-6H,7H2,1H3,(H,14,18)
InChIKeyQZTGTYMVNOEMNE-UHFFFAOYSA-N
XLogP1.40
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 51.40
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-bromo-N-[(2-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 63302297
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
3,4,5-trifluoro-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 55167887
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
2-bromo-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302524
3-fluoro-N-[(3-methylphenyl)methyl]-4-nitrobenzamide
CID 62681809
3-fluoro-N-(2-hydroxypropyl)-4-nitrobenzamide
CID 55103599
3-methyl-4-(methylamino)-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63303526
2-chloro-N-[(2-methylpyrazol-3-yl)methyl]-5-nitrobenzamide
CID 63302246
4-bromo-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
CID 66110672
3-amino-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63304139

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide (CID 63302478) is 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide is Cn1nccc1CNC(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide?
The InChIKey is QZTGTYMVNOEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-16-9(4-5-15-16)7-14-12(18)8-2-3-11(17(19)20)10(13)6-8/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide?
3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide has a molecular weight of 278.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 63302478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).