2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile

C18H17BrN4O — CID 110291770

IUPAC2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CC(c1cccc(Br)c1)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H17BrN4O/c19-16-3-1-2-15(12-16)17(13-20)22-8-10-23(11-9-22)18(24)14-4-6-21-7-5-14/h1-7,12,17H,8-11H2
InChIKeyILJKZZVKMFZFOA-UHFFFAOYSA-N
MW385.27 g/mol
LogP2.87
Rot. Bonds3

About 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile

2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 110291770) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID110291770
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CC(c1cccc(Br)c1)N1CCN(C(=O)c2ccncc2)CC1
InChIInChI=1S/C18H17BrN4O/c19-16-3-1-2-15(12-16)17(13-20)22-8-10-23(11-9-22)18(24)14-4-6-21-7-5-14/h1-7,12,17H,8-11H2
InChIKeyILJKZZVKMFZFOA-UHFFFAOYSA-N
XLogP2.87
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110350201
2-[4-(pyridine-4-carbonyl)piperazin-1-yl]-2-thiophen-2-ylacetonitrile
CID 110349439
2-(3-methoxyphenyl)-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetonitrile
CID 110349906
2-(2-fluorophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile
CID 110349546
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)acetonitrile
CID 110349882
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
CID 90664393
2-[4-(3-bromobenzoyl)piperazin-1-yl]butanenitrile
CID 63337687
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-[4-(4-bromobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)acetonitrile
CID 110349687
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile (CID 110291770) is 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile is N#CC(c1cccc(Br)c1)N1CCN(C(=O)c2ccncc2)CC1.
What is the InChIKey of 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is ILJKZZVKMFZFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c19-16-3-1-2-15(12-16)17(13-20)22-8-10-23(11-9-22)18(24)14-4-6-21-7-5-14/h1-7,12,17H,8-11H2.
What are the key properties of 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile?
2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 385.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 110291770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).