(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

C20H21BrN6O3 — CID 46600708

IUPAC(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc(OC)c1Br
InChIInChI=1S/C20H21BrN6O3/c1-29-16-12-14(13-17(30-2)18(16)21)19(28)25-8-10-26(11-9-25)20-22-23-24-27(20)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3
InChIKeyCBIDSRFDFRGFDL-UHFFFAOYSA-N
MW473.33 g/mol
LogP2.40
Rot. Bonds5

About (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 46600708) has the molecular formula C20H21BrN6O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
PubChem CID46600708
Molecular FormulaC20H21BrN6O3
Molecular Weight473.33 g/mol
Exact Mass472.09
IUPAC Name(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc(OC)c1Br
InChIInChI=1S/C20H21BrN6O3/c1-29-16-12-14(13-17(30-2)18(16)21)19(28)25-8-10-26(11-9-25)20-22-23-24-27(20)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3
InChIKeyCBIDSRFDFRGFDL-UHFFFAOYSA-N
XLogP2.40
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 2243329
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55884459
(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55636432
(4-bromo-3,5-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55413833
(3-methyl-1,2-oxazol-5-yl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 43073604
tert-butyl N-[3-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]carbamate
CID 55636525
1-[4-[4-(4-bromo-3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26705908
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55601318
1-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
CID 24874962
1-[[4-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 55600868
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (CID 46600708) is (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is COc1cc(C(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)cc(OC)c1Br.
What is the InChIKey of (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is CBIDSRFDFRGFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN6O3/c1-29-16-12-14(13-17(30-2)18(16)21)19(28)25-8-10-26(11-9-25)20-22-23-24-27(20)15-6-4-3-5-7-15/h3-7,12-13H,8-11H2,1-2H3.
What are the key properties of (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 473.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 46600708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).