(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

C17H16BrClN6O2 — CID 30936814

IUPAC(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16BrClN6O2/c18-15-6-5-14(27-15)17(26)24-9-7-23(8-10-24)11-16-20-21-22-25(16)13-3-1-12(19)2-4-13/h1-6H,7-11H2
InChIKeyPPXKIHAETNOARD-UHFFFAOYSA-N
MW451.71 g/mol
LogP2.63
Rot. Bonds4

About (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone

(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30936814) has the molecular formula C17H16BrClN6O2 and a molecular weight of 451.71 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30936814
Molecular FormulaC17H16BrClN6O2
Molecular Weight451.71 g/mol
Exact Mass450.02
IUPAC Name(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)o1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H16BrClN6O2/c18-15-6-5-14(27-15)17(26)24-9-7-23(8-10-24)11-16-20-21-22-25(16)13-3-1-12(19)2-4-13/h1-6H,7-11H2
InChIKeyPPXKIHAETNOARD-UHFFFAOYSA-N
XLogP2.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.71
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
CID 30936500
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 47536185
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 30936482
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 29340252
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 30857832
(2-chloro-6-fluorophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937119
(2-bromophenyl)-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937102
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107

Frequently Asked Questions

What is the IUPAC name of (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30936814) is (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(Br)o1)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is PPXKIHAETNOARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClN6O2/c18-15-6-5-14(27-15)17(26)24-9-7-23(8-10-24)11-16-20-21-22-25(16)13-3-1-12(19)2-4-13/h1-6H,7-11H2.
What are the key properties of (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
(5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 451.71 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromofuran-2-yl)-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30936814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).