3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one

C20H24N8O — CID 166409249

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)N=N1
InChIInChI=1S/C20H24N8O/c1-2-3-10-20(22-23-20)11-9-19(29)27-14-12-26(13-15-27)16-18-21-24-25-28(18)17-7-5-4-6-8-17/h1,4-8H,3,9-16H2
InChIKeyLVCZQMJKDKMQKZ-UHFFFAOYSA-N
MW392.47 g/mol
LogP1.66
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one

3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one (PubChem CID 166409249) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
PubChem CID166409249
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one
SMILESC#CCCC1(CCC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)N=N1
InChIInChI=1S/C20H24N8O/c1-2-3-10-20(22-23-20)11-9-19(29)27-14-12-26(13-15-27)16-18-21-24-25-28(18)17-7-5-4-6-8-17/h1,4-8H,3,9-16H2
InChIKeyLVCZQMJKDKMQKZ-UHFFFAOYSA-N
XLogP1.66
TPSA91.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30738891
ethyl 4-oxo-4-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butanoate
CID 30936106
2-ethyl-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]butan-1-one
CID 30936083
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
2-(4-fluorophenyl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30857695
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464
2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 139036242
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
2-[3-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 30937984
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 30936482
2-(3-methoxyphenoxy)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30936275
3-(3-but-3-ynyldiazirin-3-yl)-1-(1,1-dioxo-6-phenyl-1,2,6-thiadiazinan-2-yl)propan-1-one
CID 166430512

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one (CID 166409249) is 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one is C#CCCC1(CCC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
The InChIKey is LVCZQMJKDKMQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O/c1-2-3-10-20(22-23-20)11-9-19(29)27-14-12-26(13-15-27)16-18-21-24-25-28(18)17-7-5-4-6-8-17/h1,4-8H,3,9-16H2.
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one?
3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one has a molecular weight of 392.47 g/mol, XLogP of 1.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-1-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 166409249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).