2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide

C12H13N5O3 — CID 103733966

IUPAC2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
SMILESCc1nn(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H13N5O3/c1-7-9(6-16(2)15-7)14-12(18)8-4-3-5-10(11(8)13)17(19)20/h3-6H,13H2,1-2H3,(H,14,18)
InChIKeyOIOAWTXDYBBAKG-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.47
Rot. Bonds3

About 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide

2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide (PubChem CID 103733966) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
PubChem CID103733966
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
SMILESCc1nn(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H13N5O3/c1-7-9(6-16(2)15-7)14-12(18)8-4-3-5-10(11(8)13)17(19)20/h3-6H,13H2,1-2H3,(H,14,18)
InChIKeyOIOAWTXDYBBAKG-UHFFFAOYSA-N
XLogP1.47
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.47
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'}

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Related Compounds

2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 103910051
2-amino-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112696742
N-(1,3-dimethylpyrazol-4-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705201
N-(1,3-dimethylpyrazol-4-yl)-2-fluorobenzamide
CID 39854004
2-amino-N-(5-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 115678487
2-amino-N-(2-chlorophenyl)-3-nitrobenzamide
CID 115677618
methyl 1-methyl-4-[(2-nitrobenzoyl)amino]pyrazole-3-carboxylate
CID 19341428
3-amino-N-(1,3-dimethylpyrazol-4-yl)-2-ethoxybenzamide
CID 102803184
2-amino-N-(2,5-difluorophenyl)-3-nitrobenzamide
CID 115936339
3-amino-N-(1,3-dimethylpyrazol-4-yl)pyridine-4-carboxamide
CID 102807250
2-amino-N-(2-chloro-4-iodophenyl)-3-nitrobenzamide
CID 103732791
2-amino-N-(5-bromo-2-chlorophenyl)-3-nitrobenzamide
CID 115678920

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide (CID 103733966) is 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide is Cc1nn(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide?
The InChIKey is OIOAWTXDYBBAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-7-9(6-16(2)15-7)14-12(18)8-4-3-5-10(11(8)13)17(19)20/h3-6H,13H2,1-2H3,(H,14,18).
What are the key properties of 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide?
2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 103733966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).