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

C17H15F2N7O4 — CID 30858289

IUPAC[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H15F2N7O4/c18-12-2-1-11(9-13(12)19)25-15(20-21-22-25)10-23-5-7-24(8-6-23)17(27)14-3-4-16(30-14)26(28)29/h1-4,9H,5-8,10H2
InChIKeyZDGGMUHOQZJSKI-UHFFFAOYSA-N
MW419.35 g/mol
LogP1.40
Rot. Bonds5

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

[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 30858289) has the molecular formula C17H15F2N7O4 and a molecular weight of 419.35 g/mol. Its IUPAC name is [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID30858289
Molecular FormulaC17H15F2N7O4
Molecular Weight419.35 g/mol
Exact Mass419.12
IUPAC Name[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H15F2N7O4/c18-12-2-1-11(9-13(12)19)25-15(20-21-22-25)10-23-5-7-24(8-6-23)17(27)14-3-4-16(30-14)26(28)29/h1-4,9H,5-8,10H2
InChIKeyZDGGMUHOQZJSKI-UHFFFAOYSA-N
XLogP1.40
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 51.40
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-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 30858289) is [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is ZDGGMUHOQZJSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7O4/c18-12-2-1-11(9-13(12)19)25-15(20-21-22-25)10-23-5-7-24(8-6-23)17(27)14-3-4-16(30-14)26(28)29/h1-4,9H,5-8,10H2.
What are the key properties of [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?
[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 419.35 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 30858289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).