1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone

C13H20N4O3 — CID 43794312

IUPAC1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C13H20N4O3/c1-2-3-15-4-6-16(7-5-15)10-13(18)12-8-11(9-14-12)17(19)20/h8-9,14H,2-7,10H2,1H3
InChIKeyNYWSCKXFSWXMAH-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.13
Rot. Bonds6

About 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone

1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone (PubChem CID 43794312) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
PubChem CID43794312
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone
SMILESCCCN1CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1
InChIInChI=1S/C13H20N4O3/c1-2-3-15-4-6-16(7-5-15)10-13(18)12-8-11(9-14-12)17(19)20/h8-9,14H,2-7,10H2,1H3
InChIKeyNYWSCKXFSWXMAH-UHFFFAOYSA-N
XLogP1.13
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
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

2-(4-hydroxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 81103306
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 63611146
2-(3-methoxy-4-methylpiperidin-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 102960483
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
2-(3-methylsulfonylthiomorpholin-4-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 66383578
4-nitro-N-(2-piperazin-1-ylethyl)-1H-pyrrole-2-carboxamide
CID 43600166
2-(2-methyl-2,3-dihydroindol-1-yl)-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794136
2-ethyl-1-(4-nitro-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 83075644
[4-(ethylaminomethyl)piperidin-1-yl]-(4-nitro-1H-pyrrol-2-yl)methanone;hydrochloride
CID 119644172
2-[4,7-bis(carboxylatomethyl)-10-propyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 21301798
(4-amino-1H-pyrrol-2-yl)-(4-propylpiperazin-1-yl)methanone
CID 43642134
2-[cyclopentyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796303

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone (CID 43794312) is 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone is CCCN1CCN(CC(=O)c2cc([N+](=O)[O-])c[nH]2)CC1.
What is the InChIKey of 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone?
The InChIKey is NYWSCKXFSWXMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-3-15-4-6-16(7-5-15)10-13(18)12-8-11(9-14-12)17(19)20/h8-9,14H,2-7,10H2,1H3.
What are the key properties of 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone?
1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone has a molecular weight of 280.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-1H-pyrrol-2-yl)-2-(4-propylpiperazin-1-yl)ethanone is sourced from PubChem (CID 43794312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).