4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide

C14H15N5O3 — CID 119453564

IUPAC4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESO=C(NC1CCNC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3/c20-14(17-11-3-4-15-8-11)10-1-2-12(13(7-10)19(21)22)18-6-5-16-9-18/h1-2,5-7,9,11,15H,3-4,8H2,(H,17,20)
InChIKeyGKVJUMKOCXVHQQ-UHFFFAOYSA-N
MW301.31 g/mol
LogP0.87
Rot. Bonds4

About 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide

4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide (PubChem CID 119453564) has the molecular formula C14H15N5O3 and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide.

Molecular Properties

Compound Name4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
PubChem CID119453564
Molecular FormulaC14H15N5O3
Molecular Weight301.31 g/mol
Exact Mass301.12
IUPAC Name4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
SMILESO=C(NC1CCNC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N5O3/c20-14(17-11-3-4-15-8-11)10-1-2-12(13(7-10)19(21)22)18-6-5-16-9-18/h1-2,5-7,9,11,15H,3-4,8H2,(H,17,20)
InChIKeyGKVJUMKOCXVHQQ-UHFFFAOYSA-N
XLogP0.87
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 50.87
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'}

Analyze 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60512004
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39389955
4-methyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55068272
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
CID 124735430
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5000431
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
4-(cyclopropylamino)-3-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119450971
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
4-imidazol-1-yl-N-piperidin-4-ylbenzamide
CID 14664369

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The IUPAC name of 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide (CID 119453564) is 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide.
What is the SMILES notation for 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The canonical SMILES for 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide is O=C(NC1CCNC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide?
The InChIKey is GKVJUMKOCXVHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O3/c20-14(17-11-3-4-15-8-11)10-1-2-12(13(7-10)19(21)22)18-6-5-16-9-18/h1-2,5-7,9,11,15H,3-4,8H2,(H,17,20).
What are the key properties of 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide?
4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide has a molecular weight of 301.31 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide is sourced from PubChem (CID 119453564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).