2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide

C13H15N5O3 — CID 103910051

IUPAC2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCCc1nn(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H15N5O3/c1-3-9-10(7-17(2)16-9)15-13(19)8-5-4-6-11(12(8)14)18(20)21/h4-7H,3,14H2,1-2H3,(H,15,19)
InChIKeyGNRVXNBSOKTLEK-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.73
Rot. Bonds4

About 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide

2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide (PubChem CID 103910051) has the molecular formula C13H15N5O3 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide
PubChem CID103910051
Molecular FormulaC13H15N5O3
Molecular Weight289.29 g/mol
Exact Mass289.12
IUPAC Name2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCCc1nn(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C13H15N5O3/c1-3-9-10(7-17(2)16-9)15-13(19)8-5-4-6-11(12(8)14)18(20)21/h4-7H,3,14H2,1-2H3,(H,15,19)
InChIKeyGNRVXNBSOKTLEK-UHFFFAOYSA-N
XLogP1.73
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.73
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-(1,3-dimethylpyrazol-4-yl)-3-nitrobenzamide
CID 103733966
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-fluorobenzamide
CID 107463012
3-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzamide
CID 107461918
3-amino-2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 107461878
3-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-2-methylbenzamide
CID 100703491
N-(3-ethyl-1-methylpyrazol-4-yl)-2-iodobenzamide
CID 113349963
N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluoro-5-nitrobenzamide
CID 107462590
3-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-2-fluorobenzamide
CID 106548195
3-[(3-ethyl-1-methylpyrazol-4-yl)carbamoyl]-2-methoxybenzoic acid
CID 166289655
2-amino-N-(2-methylpyrazol-3-yl)-3-nitrobenzamide
CID 112696742
4-amino-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 113369006
2-amino-6-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 107461888

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide (CID 103910051) is 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide is CCc1nn(C)cc1NC(=O)c1cccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide?
The InChIKey is GNRVXNBSOKTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-9-10(7-17(2)16-9)15-13(19)8-5-4-6-11(12(8)14)18(20)21/h4-7H,3,14H2,1-2H3,(H,15,19).
What are the key properties of 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide?
2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide has a molecular weight of 289.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethyl-1-methylpyrazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 103910051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).