N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide

C13H15N5O3 — CID 82991748

IUPACN-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
SMILESCCNC(=O)c1ccc(NCc2cn[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-2-14-13(19)10-3-4-11(12(5-10)18(20)21)15-6-9-7-16-17-8-9/h3-5,7-8,15H,2,6H2,1H3,(H,14,19)(H,16,17)
InChIKeyWWIIFNMFAIVBDJ-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.68
Rot. Bonds6

About N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide

N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide (PubChem CID 82991748) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide.

Molecular Properties

Compound NameN-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
PubChem CID82991748
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC NameN-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide
SMILESCCNC(=O)c1ccc(NCc2cn[nH]c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N5O3/c1-2-14-13(19)10-3-4-11(12(5-10)18(20)21)15-6-9-7-16-17-8-9/h3-5,7-8,15H,2,6H2,1H3,(H,14,19)(H,16,17)
InChIKeyWWIIFNMFAIVBDJ-UHFFFAOYSA-N
XLogP1.68
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-hydrazinyl-3-nitro-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 62242235
N-ethyl-4-(2-methylpropylamino)-3-nitrobenzamide
CID 82993350
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
N-ethyl-3-nitro-4-(thiophen-2-ylmethylamino)benzamide
CID 82993126
N-ethyl-4-(2-methylprop-2-enylamino)-3-nitrobenzamide
CID 114617541
4-[2-(dimethylamino)propylamino]-N-ethyl-3-nitrobenzamide
CID 82991749
N-ethyl-4-(3-methylbut-2-enylamino)-3-nitrobenzamide
CID 106191298
3-[4-(ethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82991232
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
4-(ethylamino)-3-nitro-N-(1,3-thiazol-5-ylmethyl)benzamide
CID 104579379
4-(ethylamino)-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 64525971

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide?
The IUPAC name of N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide (CID 82991748) is N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide.
What is the SMILES notation for N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide?
The canonical SMILES for N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide is CCNC(=O)c1ccc(NCc2cn[nH]c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide?
The InChIKey is WWIIFNMFAIVBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-14-13(19)10-3-4-11(12(5-10)18(20)21)15-6-9-7-16-17-8-9/h3-5,7-8,15H,2,6H2,1H3,(H,14,19)(H,16,17).
What are the key properties of N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide?
N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide has a molecular weight of 289.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-nitro-4-(1H-pyrazol-4-ylmethylamino)benzamide is sourced from PubChem (CID 82991748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).