2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide

C12H12FN5O3 — CID 103877691

IUPAC2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)n1
InChIInChI=1S/C12H12FN5O3/c1-17-3-2-8(16-17)6-15-12(19)9-4-7(13)5-10(11(9)14)18(20)21/h2-5H,6,14H2,1H3,(H,15,19)
InChIKeyNGCBDSHLZZGGOF-UHFFFAOYSA-N
MW293.26 g/mol
LogP0.98
Rot. Bonds4

About 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide

2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (PubChem CID 103877691) has the molecular formula C12H12FN5O3 and a molecular weight of 293.26 g/mol. Its IUPAC name is 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
PubChem CID103877691
Molecular FormulaC12H12FN5O3
Molecular Weight293.26 g/mol
Exact Mass293.09
IUPAC Name2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
SMILESCn1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)n1
InChIInChI=1S/C12H12FN5O3/c1-17-3-2-8(16-17)6-15-12(19)9-4-7(13)5-10(11(9)14)18(20)21/h2-5H,6,14H2,1H3,(H,15,19)
InChIKeyNGCBDSHLZZGGOF-UHFFFAOYSA-N
XLogP0.98
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872980
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329216
6-amino-N-[(1-methylpyrazol-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 103543335
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
N-[(1-methylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135577428
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-fluoro-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882306

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The IUPAC name of 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide (CID 103877691) is 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide.
What is the SMILES notation for 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The canonical SMILES for 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is Cn1ccc(CNC(=O)c2cc(F)cc([N+](=O)[O-])c2N)n1.
What is the InChIKey of 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
The InChIKey is NGCBDSHLZZGGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O3/c1-17-3-2-8(16-17)6-15-12(19)9-4-7(13)5-10(11(9)14)18(20)21/h2-5H,6,14H2,1H3,(H,15,19).
What are the key properties of 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide?
2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide has a molecular weight of 293.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide is sourced from PubChem (CID 103877691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).