2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

C17H17BrN4 — CID 134031869

IUPAC2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C17H17BrN4/c18-16-6-2-1-4-15(16)13-21-8-10-22(11-9-21)17-14(12-19)5-3-7-20-17/h1-7H,8-11,13H2
InChIKeyUBSBRWYYZQQLFE-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.04
Rot. Bonds3

About 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 134031869) has the molecular formula C17H17BrN4 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID134031869
Molecular FormulaC17H17BrN4
Molecular Weight357.25 g/mol
Exact Mass356.06
IUPAC Name2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C17H17BrN4/c18-16-6-2-1-4-15(16)13-21-8-10-22(11-9-21)17-14(12-19)5-3-7-20-17/h1-7H,8-11,13H2
InChIKeyUBSBRWYYZQQLFE-UHFFFAOYSA-N
XLogP3.04
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 31618852
methyl 2-[[4-(3-cyano-2-pyridinyl)piperazin-1-yl]methyl]benzoate
CID 122157758
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031993
1-[(2-bromophenyl)methyl]-4-[(2-methyl-3-pyridinyl)methyl]piperazine
CID 166601534
2-[4-(1H-pyrrolo[2,3-b]pyridin-2-ylmethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 10313814
2-[4-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 78829218
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
2-[4-[(2-methoxy-5-nitrophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 134031848
propan-2-yl 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 53340242
2-[4-[(3-pyridin-3-yl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 91839218
2-thiomorpholin-4-ylpyridine-3-carbonitrile
CID 28787469
2-[4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 124850327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 134031869) is 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UBSBRWYYZQQLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4/c18-16-6-2-1-4-15(16)13-21-8-10-22(11-9-21)17-14(12-19)5-3-7-20-17/h1-7H,8-11,13H2.
What are the key properties of 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 357.25 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134031869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).