1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

C12H11F4N7O — CID 133371195

IUPAC1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1
InChIInChI=1S/C12H11F4N7O/c13-8-10(9(14)12(16)18-11(8)15)22-3-1-21(2-4-22)7(24)5-23-6-17-19-20-23/h6H,1-5H2
InChIKeyPWOZWXCPLUIIGR-UHFFFAOYSA-N
MW345.26 g/mol
LogP-0.03
Rot. Bonds3

About 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 133371195) has the molecular formula C12H11F4N7O and a molecular weight of 345.26 g/mol. Its IUPAC name is 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID133371195
Molecular FormulaC12H11F4N7O
Molecular Weight345.26 g/mol
Exact Mass345.10
IUPAC Name1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1
InChIInChI=1S/C12H11F4N7O/c13-8-10(9(14)12(16)18-11(8)15)22-3-1-21(2-4-22)7(24)5-23-6-17-19-20-23/h6H,1-5H2
InChIKeyPWOZWXCPLUIIGR-UHFFFAOYSA-N
XLogP-0.03
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]pentan-1-one
CID 78875804
1-[4-[1-(4-bromophenyl)cyclopropanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905359
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 78905080
1-[4-(5-fluoro-1H-indole-2-carbonyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905242
1-[4-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78905225
3-(2-bromophenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78905433
3-(4-ethylphenyl)-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]propan-1-one
CID 78904858
1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 132968742
1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78905090
2-imidazo[2,1-b][1,3]thiazol-6-yl-1-[4-[2-(tetrazol-1-yl)acetyl]piperazin-1-yl]ethanone
CID 78905037
1-[4-(5-nitro-6-phenyl-2-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 133409312
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone
CID 78904992

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone (CID 133371195) is 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCN(c2c(F)c(F)nc(F)c2F)CC1.
What is the InChIKey of 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is PWOZWXCPLUIIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N7O/c13-8-10(9(14)12(16)18-11(8)15)22-3-1-21(2-4-22)7(24)5-23-6-17-19-20-23/h6H,1-5H2.
What are the key properties of 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 345.26 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 133371195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).