2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide

C13H15N5O3 — CID 115936515

IUPAC2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCCNc1c(C(=O)Nc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-3-14-12-10(5-4-6-11(12)18(20)21)13(19)16-9-7-15-17(2)8-9/h4-8,14H,3H2,1-2H3,(H,16,19)
InChIKeyCFOOJZTUVVQCAB-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.01
Rot. Bonds5

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

2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide (PubChem CID 115936515) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
PubChem CID115936515
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
SMILESCCNc1c(C(=O)Nc2cnn(C)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N5O3/c1-3-14-12-10(5-4-6-11(12)18(20)21)13(19)16-9-7-15-17(2)8-9/h4-8,14H,3H2,1-2H3,(H,16,19)
InChIKeyCFOOJZTUVVQCAB-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936516
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
CID 62169195
[2-(ethylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 115936385
2-(ethylamino)-N-(1H-imidazol-2-yl)-3-nitrobenzamide
CID 115936763
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
N-[1-(ethoxymethyl)pyrazol-4-yl]-2-methyl-3-nitrobenzamide
CID 19340481
4-ethoxy-5-methoxy-N-(1-methylpyrazol-4-yl)-2-nitrobenzamide
CID 31920662
N-butan-2-yl-2-(ethylamino)-3-nitrobenzamide
CID 112580548
N-(4-ethyl-3-nitrophenyl)-N'-(1-methylpyrazol-4-yl)oxamide
CID 87044112
2-(ethylamino)-N-(2-methylpentan-3-yl)-3-nitrobenzamide
CID 115936610
[2-(ethylamino)-3-nitrophenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 115936436
N-(3-ethoxypropyl)-2-(ethylamino)-3-nitrobenzamide
CID 115936439

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The IUPAC name of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide (CID 115936515) is 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The canonical SMILES for 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide is CCNc1c(C(=O)Nc2cnn(C)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
The InChIKey is CFOOJZTUVVQCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-14-12-10(5-4-6-11(12)18(20)21)13(19)16-9-7-15-17(2)8-9/h4-8,14H,3H2,1-2H3,(H,16,19).
What are the key properties of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide?
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide has a molecular weight of 289.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide is sourced from PubChem (CID 115936515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).