4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

C16H19FN4O3 — CID 49429606

IUPAC4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19FN4O3/c1-11-13(12(2)24-18-11)10-19-6-8-20(9-7-19)15-5-3-4-14(17)16(15)21(22)23/h3-5H,6-10H2,1-2H3
InChIKeyMQVMSXUVJZHJPT-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.66
Rot. Bonds4

About 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole

4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 49429606) has the molecular formula C16H19FN4O3 and a molecular weight of 334.35 g/mol. Its IUPAC name is 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
PubChem CID49429606
Molecular FormulaC16H19FN4O3
Molecular Weight334.35 g/mol
Exact Mass334.14
IUPAC Name4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1CN1CCN(c2cccc(F)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19FN4O3/c1-11-13(12(2)24-18-11)10-19-6-8-20(9-7-19)15-5-3-4-14(17)16(15)21(22)23/h3-5H,6-10H2,1-2H3
InChIKeyMQVMSXUVJZHJPT-UHFFFAOYSA-N
XLogP2.66
TPSA75.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole (CID 49429606) is 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1CN1CCN(c2cccc(F)c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is MQVMSXUVJZHJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O3/c1-11-13(12(2)24-18-11)10-19-6-8-20(9-7-19)15-5-3-4-14(17)16(15)21(22)23/h3-5H,6-10H2,1-2H3.
What are the key properties of 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole?
4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 334.35 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-fluoro-2-nitrophenyl)piperazin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 49429606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).