(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

C18H16BrFN6O — CID 55636432

IUPAC(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1F)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H16BrFN6O/c19-13-6-7-15(16(20)12-13)17(27)24-8-10-25(11-9-24)18-21-22-23-26(18)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyQPTXCQYSLBKXNX-UHFFFAOYSA-N
MW431.27 g/mol
LogP2.53
Rot. Bonds3

About (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone

(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (PubChem CID 55636432) has the molecular formula C18H16BrFN6O and a molecular weight of 431.27 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
PubChem CID55636432
Molecular FormulaC18H16BrFN6O
Molecular Weight431.27 g/mol
Exact Mass430.06
IUPAC Name(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(Br)cc1F)N1CCN(c2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C18H16BrFN6O/c19-13-6-7-15(16(20)12-13)17(27)24-8-10-25(11-9-24)18-21-22-23-26(18)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyQPTXCQYSLBKXNX-UHFFFAOYSA-N
XLogP2.53
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-bromophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 2243329
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808
(4-bromo-3,5-dimethoxyphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46600708
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850149
(3-methyl-1,2-oxazol-5-yl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 43073604
morpholin-4-yl-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 17493615
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 46439133
[4-(difluoromethylsulfonyl)phenyl]-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55601318
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
(4-bromo-2-fluorophenyl)-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 58484600
1-[[4-[4-(1-phenyltetrazol-5-yl)piperazine-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 55600868

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone (CID 55636432) is (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is O=C(c1ccc(Br)cc1F)N1CCN(c2nnnn2-c2ccccc2)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
The InChIKey is QPTXCQYSLBKXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN6O/c19-13-6-7-15(16(20)12-13)17(27)24-8-10-25(11-9-24)18-21-22-23-26(18)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone?
(4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone has a molecular weight of 431.27 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 55636432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).