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

C16H19FN6O — CID 71961406

IUPAC1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN6O/c1-2-3-16(24)22-10-8-21(9-11-22)12-15-18-19-20-23(15)14-6-4-13(17)5-7-14/h2-7H,8-12H2,1H3
InChIKeyZJNDLMLRAAZFFM-UHFFFAOYSA-N
MW330.37 g/mol
LogP1.02
Rot. Bonds4

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

1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one (PubChem CID 71961406) has the molecular formula C16H19FN6O and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
PubChem CID71961406
Molecular FormulaC16H19FN6O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN6O/c1-2-3-16(24)22-10-8-21(9-11-22)12-15-18-19-20-23(15)14-6-4-13(17)5-7-14/h2-7H,8-12H2,1H3
InChIKeyZJNDLMLRAAZFFM-UHFFFAOYSA-N
XLogP1.02
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 71961401
(Z)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one
CID 30858109
ethyl 2-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-oxoacetate
CID 30937013
(4-fluorophenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30858119
N-(3,5-dimethylphenyl)-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340315
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
2-(4-fluorophenyl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30857695
(2-chloro-6-fluorophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937119
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243
N-[(3,4-dimethoxyphenyl)methyl]-4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazine-1-carboxamide
CID 29340322
1-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858208

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one (CID 71961406) is 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCN(Cc2nnnn2-c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is ZJNDLMLRAAZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6O/c1-2-3-16(24)22-10-8-21(9-11-22)12-15-18-19-20-23(15)14-6-4-13(17)5-7-14/h2-7H,8-12H2,1H3.
What are the key properties of 1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one?
1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 330.37 g/mol, XLogP of 1.02, 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]but-2-en-1-one is sourced from PubChem (CID 71961406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).