[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C17H16FN7O4 — CID 30858082

IUPAC[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C17H16FN7O4/c18-12-2-1-3-13(10-12)24-15(19-20-21-24)11-22-6-8-23(9-7-22)17(26)14-4-5-16(29-14)25(27)28/h1-5,10H,6-9,11H2
InChIKeyLIPUGNYOTVEADJ-UHFFFAOYSA-N
MW401.36 g/mol
LogP1.26
Rot. Bonds5

About [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 30858082) has the molecular formula C17H16FN7O4 and a molecular weight of 401.36 g/mol. Its IUPAC name is [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID30858082
Molecular FormulaC17H16FN7O4
Molecular Weight401.36 g/mol
Exact Mass401.12
IUPAC Name[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1
InChIInChI=1S/C17H16FN7O4/c18-12-2-1-3-13(10-12)24-15(19-20-21-24)11-22-6-8-23(9-7-22)17(26)14-4-5-16(29-14)25(27)28/h1-5,10H,6-9,11H2
InChIKeyLIPUGNYOTVEADJ-UHFFFAOYSA-N
XLogP1.26
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 30858082) is [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1.
What is the InChIKey of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is LIPUGNYOTVEADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O4/c18-12-2-1-3-13(10-12)24-15(19-20-21-24)11-22-6-8-23(9-7-22)17(26)14-4-5-16(29-14)25(27)28/h1-5,10H,6-9,11H2.
What are the key properties of [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 401.36 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 30858082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).