2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide

C13H15N5O3 — CID 62169195

IUPAC2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnn(C)c1
InChIInChI=1S/C13H15N5O3/c1-3-14-12-5-4-10(18(20)21)6-11(12)13(19)16-9-7-15-17(2)8-9/h4-8,14H,3H2,1-2H3,(H,16,19)
InChIKeyCOEMUROATSAQBN-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.01
Rot. Bonds5

About 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide

2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide (PubChem CID 62169195) 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)-5-nitrobenzamide.

Molecular Properties

Compound Name2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
PubChem CID62169195
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide
SMILESCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnn(C)c1
InChIInChI=1S/C13H15N5O3/c1-3-14-12-5-4-10(18(20)21)6-11(12)13(19)16-9-7-15-17(2)8-9/h4-8,14H,3H2,1-2H3,(H,16,19)
InChIKeyCOEMUROATSAQBN-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-(ethylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936515
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507
[2-(ethylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62171291
N-cyclobutyl-2-(ethylamino)-5-nitrobenzamide
CID 62414267
[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 62171436
N-ethyl-2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-4-nitroaniline
CID 62189336
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-methyl-5-nitrobenzamide
CID 111458736
2-(ethylamino)-N-(2-methylpentan-3-yl)-5-nitrobenzamide
CID 62181755
2-(ethylamino)-5-nitro-N-(oxan-4-yl)benzamide
CID 62170102
2-(ethylamino)-N-methyl-5-nitro-N-pentylbenzamide
CID 62167944
2-(methylamino)-N-(1-methylpyrazol-4-yl)-3-nitrobenzamide
CID 115936516
2-(ethylamino)-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62175476

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide?
The IUPAC name of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide (CID 62169195) is 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide?
The canonical SMILES for 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide is CCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnn(C)c1.
What is the InChIKey of 2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-nitrobenzamide?
The InChIKey is COEMUROATSAQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-3-14-12-5-4-10(18(20)21)6-11(12)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)-5-nitrobenzamide?
2-(ethylamino)-N-(1-methylpyrazol-4-yl)-5-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)-5-nitrobenzamide is sourced from PubChem (CID 62169195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).