3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide

C12H13N5O3 — CID 115548768

IUPAC3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)Nc2ccnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-13-9-5-3-4-8(11(9)17(19)20)12(18)15-10-6-7-14-16(10)2/h3-7,13H,1-2H3,(H,15,18)
InChIKeyVESOKYLCSXCOHS-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.62
Rot. Bonds4

About 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide

3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide (PubChem CID 115548768) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
PubChem CID115548768
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
SMILESCNc1cccc(C(=O)Nc2ccnn2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-13-9-5-3-4-8(11(9)17(19)20)12(18)15-10-6-7-14-16(10)2/h3-7,13H,1-2H3,(H,15,18)
InChIKeyVESOKYLCSXCOHS-UHFFFAOYSA-N
XLogP1.62
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112576364
2-amino-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112696742
5-chloro-2-(methylamino)-N-(2-methylpyrazol-3-yl)benzamide
CID 62173538
N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548532
N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116788082
2-amino-N-(2-methylpyrazol-3-yl)-5-nitrobenzamide
CID 62161256
2-methyl-N-(2-methylpyrazol-3-yl)benzamide
CID 66675219
3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 115548311
2-amino-4-fluoro-N-(2-methylpyrazol-3-yl)-5-nitrobenzamide
CID 99801874
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(methylamino)-2-nitrobenzamide
CID 115548885
3-(methylamino)-2-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 115548761

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide?
The IUPAC name of 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide (CID 115548768) is 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide?
The canonical SMILES for 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide is CNc1cccc(C(=O)Nc2ccnn2C)c1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide?
The InChIKey is VESOKYLCSXCOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-13-9-5-3-4-8(11(9)17(19)20)12(18)15-10-6-7-14-16(10)2/h3-7,13H,1-2H3,(H,15,18).
What are the key properties of 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide?
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide is sourced from PubChem (CID 115548768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).