3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide

C13H13FN4O3 — CID 62681106

IUPAC3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN4O3/c1-16(7-9-6-15-17(2)8-9)13(19)10-3-4-12(18(20)21)11(14)5-10/h3-6,8H,7H2,1-2H3
InChIKeyXJIVARPAYIKAQQ-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.74
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide

3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide (PubChem CID 62681106) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
PubChem CID62681106
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC Name3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide
SMILESCN(Cc1cnn(C)c1)C(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H13FN4O3/c1-16(7-9-6-15-17(2)8-9)13(19)10-3-4-12(18(20)21)11(14)5-10/h3-6,8H,7H2,1-2H3
InChIKeyXJIVARPAYIKAQQ-UHFFFAOYSA-N
XLogP1.74
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.74
H-Bond Donors ≤ 50
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-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905633
3-amino-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905632
2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 60715430
3,5-dichloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 31843005
3,5-diamino-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61139345
N-[(5-chlorothiophen-2-yl)methyl]-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680930
5-amino-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 61114879
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
N-[(4-chlorophenyl)methyl]-N,1-dimethylpyrazole-4-carboxamide
CID 86908026
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroquinoline-6-carboxamide
CID 60937956

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide (CID 62681106) is 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide is CN(Cc1cnn(C)c1)C(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide?
The InChIKey is XJIVARPAYIKAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-16(7-9-6-15-17(2)8-9)13(19)10-3-4-12(18(20)21)11(14)5-10/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide?
3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide has a molecular weight of 292.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 62681106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).