1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one

C16H21FN6O — CID 30857867

IUPAC1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN6O/c1-12(2)16(24)22-9-7-21(8-10-22)11-15-18-19-20-23(15)14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyXDYQEOZLWLDOJS-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.10
Rot. Bonds4

About 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 30857867) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID30857867
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H21FN6O/c1-12(2)16(24)22-9-7-21(8-10-22)11-15-18-19-20-23(15)14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3
InChIKeyXDYQEOZLWLDOJS-UHFFFAOYSA-N
XLogP1.10
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one (CID 30857867) is 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is XDYQEOZLWLDOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-12(2)16(24)22-9-7-21(8-10-22)11-15-18-19-20-23(15)14-5-3-13(17)4-6-14/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 332.38 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 30857867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).