[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

C19H19BrN6O2 — CID 39349949

IUPAC[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(-n4cnnn4)ccc3Br)CC2)c1
InChIInChI=1S/C19H19BrN6O2/c1-28-16-4-2-3-14(11-16)24-7-9-25(10-8-24)19(27)17-12-15(5-6-18(17)20)26-13-21-22-23-26/h2-6,11-13H,7-10H2,1H3
InChIKeyXITXLPDJQXGVRX-UHFFFAOYSA-N
MW443.31 g/mol
LogP2.40
Rot. Bonds4

About [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone

[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 39349949) has the molecular formula C19H19BrN6O2 and a molecular weight of 443.31 g/mol. Its IUPAC name is [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID39349949
Molecular FormulaC19H19BrN6O2
Molecular Weight443.31 g/mol
Exact Mass442.08
IUPAC Name[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cccc(N2CCN(C(=O)c3cc(-n4cnnn4)ccc3Br)CC2)c1
InChIInChI=1S/C19H19BrN6O2/c1-28-16-4-2-3-14(11-16)24-7-9-25(10-8-24)19(27)17-12-15(5-6-18(17)20)26-13-21-22-23-26/h2-6,11-13H,7-10H2,1H3
InChIKeyXITXLPDJQXGVRX-UHFFFAOYSA-N
XLogP2.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone (CID 39349949) is [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is COc1cccc(N2CCN(C(=O)c3cc(-n4cnnn4)ccc3Br)CC2)c1.
What is the InChIKey of [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is XITXLPDJQXGVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6O2/c1-28-16-4-2-3-14(11-16)24-7-9-25(10-8-24)19(27)17-12-15(5-6-18(17)20)26-13-21-22-23-26/h2-6,11-13H,7-10H2,1H3.
What are the key properties of [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone?
[2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 443.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-5-(tetrazol-1-yl)phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 39349949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).