2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile

C14H17ClN4O — CID 66462416

IUPAC2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C14H17ClN4O/c1-14(2,10-16)19-7-5-18(6-8-19)13(20)11-3-4-17-9-12(11)15/h3-4,9H,5-8H2,1-2H3
InChIKeyAHJLNUYOAXTTBI-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.79
Rot. Bonds2

About 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile

2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile (PubChem CID 66462416) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
PubChem CID66462416
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
SMILESCC(C)(C#N)N1CCN(C(=O)c2ccncc2Cl)CC1
InChIInChI=1S/C14H17ClN4O/c1-14(2,10-16)19-7-5-18(6-8-19)13(20)11-3-4-17-9-12(11)15/h3-4,9H,5-8H2,1-2H3
InChIKeyAHJLNUYOAXTTBI-UHFFFAOYSA-N
XLogP1.79
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337440
2-[4-(3-chloro-2-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 81265400
(3-chloro-4-pyridinyl)-piperazin-1-ylmethanone;dihydrochloride
CID 119402073
2-methyl-2-[4-(1-methylpyrazole-4-carbonyl)piperazin-1-yl]propanenitrile
CID 60692955
methyl 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]acetate
CID 66482573
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
(4-aminopiperidin-1-yl)-(3-chloro-4-pyridinyl)methanone
CID 66482030
2-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 60693017
3-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]propanoic acid
CID 66462597
2-[4-(5-bromopyridine-2-carbonyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337357
2-methyl-2-[4-(thiadiazole-5-carbonyl)piperazin-1-yl]propanenitrile
CID 65215302
6-(3-chloropyridine-4-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514677

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile (CID 66462416) is 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile is CC(C)(C#N)N1CCN(C(=O)c2ccncc2Cl)CC1.
What is the InChIKey of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
The InChIKey is AHJLNUYOAXTTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-14(2,10-16)19-7-5-18(6-8-19)13(20)11-3-4-17-9-12(11)15/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile?
2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile has a molecular weight of 292.77 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloropyridine-4-carbonyl)piperazin-1-yl]-2-methylpropanenitrile is sourced from PubChem (CID 66462416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).