N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide

C13H15N5O3 — CID 115548532

IUPACN-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
SMILESCCn1cc(NC(=O)c2cccc(NC)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H15N5O3/c1-3-17-8-9(7-15-17)16-13(19)10-5-4-6-11(14-2)12(10)18(20)21/h4-8,14H,3H2,1-2H3,(H,16,19)
InChIKeyBKBQYOGDNJDMJI-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.11
Rot. Bonds5

About N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide

N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide (PubChem CID 115548532) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
PubChem CID115548532
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide
SMILESCCn1cc(NC(=O)c2cccc(NC)c2[N+](=O)[O-])cn1
InChIInChI=1S/C13H15N5O3/c1-3-17-8-9(7-15-17)16-13(19)10-5-4-6-11(14-2)12(10)18(20)21/h4-8,14H,3H2,1-2H3,(H,16,19)
InChIKeyBKBQYOGDNJDMJI-UHFFFAOYSA-N
XLogP2.11
TPSA102.09 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 ≤ 52.11
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

N-(4-fluorophenyl)-3-(methylamino)-2-nitrobenzamide
CID 115548321
N-(1-ethylpyrazol-4-yl)-2-methylbenzamide
CID 51078638
3-(methylamino)-N-(2-methylpyrazol-3-yl)-2-nitrobenzamide
CID 115548768
3-(methylamino)-2-nitro-N-pentylbenzamide
CID 115548093
3-(methylamino)-N-(5-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 115548311
3-(methylamino)-2-nitro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116788082
3-(methylamino)-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 115548497
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
CID 19340481
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
2-bromo-N-(1-ethylpyrazol-4-yl)-5-methylbenzamide
CID 80979734
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
N-heptan-2-yl-3-(methylamino)-2-nitrobenzamide
CID 115548892

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide (CID 115548532) is N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide is CCn1cc(NC(=O)c2cccc(NC)c2[N+](=O)[O-])cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide?
The InChIKey is BKBQYOGDNJDMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-17-8-9(7-15-17)16-13(19)10-5-4-6-11(14-2)12(10)18(20)21/h4-8,14H,3H2,1-2H3,(H,16,19).
What are the key properties of N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide?
N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-3-(methylamino)-2-nitrobenzamide is sourced from PubChem (CID 115548532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).