(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

C14H20N4O3 — CID 63259074

IUPAC(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C14H20N4O3/c19-14(12-3-4-13(16-12)18(20)21)17-8-5-10(6-9-17)11-2-1-7-15-11/h3-4,10-11,15-16H,1-2,5-9H2
InChIKeyICNJDBYMVIRIJK-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.53
Rot. Bonds3

About (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone

(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (PubChem CID 63259074) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
PubChem CID63259074
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])[nH]1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C14H20N4O3/c19-14(12-3-4-13(16-12)18(20)21)17-8-5-10(6-9-17)11-2-1-7-15-11/h3-4,10-11,15-16H,1-2,5-9H2
InChIKeyICNJDBYMVIRIJK-UHFFFAOYSA-N
XLogP1.53
TPSA91.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259688
[4-(methylamino)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 119561108
(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999420
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
[4-(1-aminoethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 55216874
(4-hydroxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259419
[(3S)-3-hydroxypiperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 93084226
(4-methylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259067
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259247
[3-(hydroxymethyl)pyrrolidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone
CID 62348056
[4-(methylaminomethyl)piperidin-1-yl]-(5-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119544028
(3-hydroxyazetidin-1-yl)-(5-nitro-1H-pyrrol-2-yl)methanone
CID 63105654

Frequently Asked Questions

What is the IUPAC name of (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The IUPAC name of (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone (CID 63259074) is (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The canonical SMILES for (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is O=C(c1ccc([N+](=O)[O-])[nH]1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
The InChIKey is ICNJDBYMVIRIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c19-14(12-3-4-13(16-12)18(20)21)17-8-5-10(6-9-17)11-2-1-7-15-11/h3-4,10-11,15-16H,1-2,5-9H2.
What are the key properties of (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone?
(5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone has a molecular weight of 292.34 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitro-1H-pyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 63259074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).