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

C17H16FN7O4 — CID 30857968

IUPAC[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16FN7O4/c18-12-1-3-13(4-2-12)24-15(19-20-21-24)11-22-7-9-23(10-8-22)17(26)14-5-6-16(29-14)25(27)28/h1-6H,7-11H2
InChIKeyBESSSVNLUOXQAL-UHFFFAOYSA-N
MW401.36 g/mol
LogP1.26
Rot. Bonds5

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

[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 30857968) has the molecular formula C17H16FN7O4 and a molecular weight of 401.36 g/mol. Its IUPAC name is [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID30857968
Molecular FormulaC17H16FN7O4
Molecular Weight401.36 g/mol
Exact Mass401.12
IUPAC Name[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C17H16FN7O4/c18-12-1-3-13(4-2-12)24-15(19-20-21-24)11-22-7-9-23(10-8-22)17(26)14-5-6-16(29-14)25(27)28/h1-6H,7-11H2
InChIKeyBESSSVNLUOXQAL-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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Related Compounds

N-((1-(3,4-dimethylphenyl)-1H-tetrazol-5-yl)methyl)-5-nitrofuran-2-carboxamide
CID 16799172
N-{[1-(4-fluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}-5-nitrofuran-2-carboxamide
CID 16799315
N-((1-(4-chlorophenyl)-1H-tetrazol-5-yl)methyl)-5-nitrofuran-2-carboxamide
CID 16799270
5-nitro-N-((1-(p-tolyl)-1H-tetrazol-5-yl)methyl)furan-2-carboxamide
CID 18565654
5-bromo-N-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)furan-2-carboxamide
CID 27554854
N-{[1-(3,4-Difluorophenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}furan-2-carboxamide
CID 27555010
(4-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)(furan-2-yl)methanone
CID 30857928
(5-bromofuran-2-yl)(4-((1-(4-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)methanone
CID 30857931
(4-((1-(3-fluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 30858082
(4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)(furan-2-yl)methanone
CID 30858277
(4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone
CID 30858289
2-[1-(3-Fluorophenyl)tetrazol-5-yl]sulfanyl-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 4334802

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 30857968) is [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is BESSSVNLUOXQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O4/c18-12-1-3-13(4-2-12)24-15(19-20-21-24)11-22-7-9-23(10-8-22)17(26)14-5-6-16(29-14)25(27)28/h1-6H,7-11H2.
What are the key properties of [4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-[[1-(4-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-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 30857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).