(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone

C22H22N4O3 — CID 55877791

IUPAC(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCCC1CCc1ccccc1
InChIInChI=1S/C22H22N4O3/c27-22(25-13-4-7-19(25)10-8-17-5-2-1-3-6-17)18-9-11-20(21(15-18)26(28)29)24-14-12-23-16-24/h1-3,5-6,9,11-12,14-16,19H,4,7-8,10,13H2
InChIKeyXXCOTZYGPOJPHT-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.02
Rot. Bonds6

About (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone

(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone (PubChem CID 55877791) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
PubChem CID55877791
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC Name(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCCC1CCc1ccccc1
InChIInChI=1S/C22H22N4O3/c27-22(25-13-4-7-19(25)10-8-17-5-2-1-3-6-17)18-9-11-20(21(15-18)26(28)29)24-14-12-23-16-24/h1-3,5-6,9,11-12,14-16,19H,4,7-8,10,13H2
InChIKeyXXCOTZYGPOJPHT-UHFFFAOYSA-N
XLogP4.02
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
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

(3-aminopiperidin-1-yl)-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119381080
[3-(hydroxymethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 110878686
N-benzyl-N-(cyclobutylmethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 60584327
[4-(1-aminoethyl)piperidin-1-yl]-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 119520295
(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
3H-benzimidazol-5-yl-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone
CID 47066259
2,3-dihydroindol-1-yl-(4-imidazol-1-yl-3-nitrophenyl)methanone
CID 7996631
1-methyl-4-[(2S)-2-(2-phenylethyl)pyrrolidine-1-carbonyl]pyridin-2-one
CID 94616102
5-[2-(2-phenylethyl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 136578028
N-(1-benzyl-2-pyridinylidene)-4-imidazol-1-yl-3-nitrobenzamide
CID 78813527
(4-imidazol-1-yl-3-nitrophenyl)-(3-phenyl-8-azabicyclo[3.2.1]oct-2-en-8-yl)methanone
CID 119037924
[4-(4-imidazol-1-yl-3-nitrobenzoyl)piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 39404754

Frequently Asked Questions

What is the IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone (CID 55877791) is (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(-n2ccnc2)c([N+](=O)[O-])c1)N1CCCC1CCc1ccccc1.
What is the InChIKey of (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is XXCOTZYGPOJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c27-22(25-13-4-7-19(25)10-8-17-5-2-1-3-6-17)18-9-11-20(21(15-18)26(28)29)24-14-12-23-16-24/h1-3,5-6,9,11-12,14-16,19H,4,7-8,10,13H2.
What are the key properties of (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone?
(4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 390.44 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-imidazol-1-yl-3-nitrophenyl)-[2-(2-phenylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).