5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide

C13H15N5O3 — CID 103011164

IUPAC5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide
SMILESCn1nccc1CCNC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-17-10(5-7-16-17)4-6-15-13(19)11-8-9(14)2-3-12(11)18(20)21/h2-3,5,7-8H,4,6,14H2,1H3,(H,15,19)
InChIKeyLZFGYJWBBYUWRN-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.88
Rot. Bonds5

About 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide

5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide (PubChem CID 103011164) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide
PubChem CID103011164
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide
SMILESCn1nccc1CCNC(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-17-10(5-7-16-17)4-6-15-13(19)11-8-9(14)2-3-12(11)18(20)21/h2-3,5,7-8H,4,6,14H2,1H3,(H,15,19)
InChIKeyLZFGYJWBBYUWRN-UHFFFAOYSA-N
XLogP0.88
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.88
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

5-amino-2-methoxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004068
5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 62046517
5-amino-2-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 62642033
5-amino-N-[(1-methylpyrazol-4-yl)methyl]-2-nitrobenzamide
CID 62185630
4-amino-1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]pyrazole-3-carboxamide
CID 103004054
2,5-dihydroxy-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 107723981
3-amino-4-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004037
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
5-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitrobenzamide
CID 62159905
2-hydroxy-3-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 104693761
3-amino-4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]benzamide
CID 103004100
5-amino-2-methoxy-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 63304703

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide (CID 103011164) is 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide is Cn1nccc1CCNC(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide?
The InChIKey is LZFGYJWBBYUWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-17-10(5-7-16-17)4-6-15-13(19)11-8-9(14)2-3-12(11)18(20)21/h2-3,5,7-8H,4,6,14H2,1H3,(H,15,19).
What are the key properties of 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide?
5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 103011164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).