[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

C17H17N3O5 — CID 32528473

IUPAC[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-12-2-3-13(10-15(12)20(23)24)16(21)18-5-7-19(8-6-18)17(22)14-4-9-25-11-14/h2-4,9-11H,5-8H2,1H3
InChIKeyIAHAXVXZAVXIBC-UHFFFAOYSA-N
MW343.34 g/mol
LogP2.09
Rot. Bonds3

About [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone

[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 32528473) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID32528473
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O5/c1-12-2-3-13(10-15(12)20(23)24)16(21)18-5-7-19(8-6-18)17(22)14-4-9-25-11-14/h2-4,9-11H,5-8H2,1H3
InChIKeyIAHAXVXZAVXIBC-UHFFFAOYSA-N
XLogP2.09
TPSA96.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 52.09
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

(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
[4-(4-chloro-2-nitrobenzoyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 32530577
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 51937054
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 41233117
[2-(1-aminoethyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 81487374
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484

Frequently Asked Questions

What is the IUPAC name of [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone (CID 32528473) is [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3ccoc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is IAHAXVXZAVXIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c1-12-2-3-13(10-15(12)20(23)24)16(21)18-5-7-19(8-6-18)17(22)14-4-9-25-11-14/h2-4,9-11H,5-8H2,1H3.
What are the key properties of [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone?
[4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 343.34 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(furan-3-carbonyl)piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 32528473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).