(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride

C11H18Cl2N4 — CID 171305914

IUPAC(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc[nH]1)N1CCNCC1
InChIInChI=1S/C11H16N4.2ClH/c12-4-3-11(10-2-1-5-14-10)15-8-6-13-7-9-15;;/h1-2,5,11,13-14H,3,6-9H2;2*1H/t11-;;/m0../s1
InChIKeyUOQRDDHGVGSPCU-IDMXKUIJSA-N
MW277.20 g/mol
LogP1.72
Rot. Bonds3

About (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride

(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride (PubChem CID 171305914) has the molecular formula C11H18Cl2N4 and a molecular weight of 277.20 g/mol. Its IUPAC name is (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride
PubChem CID171305914
Molecular FormulaC11H18Cl2N4
Molecular Weight277.20 g/mol
Exact Mass276.09
IUPAC Name(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc[nH]1)N1CCNCC1
InChIInChI=1S/C11H16N4.2ClH/c12-4-3-11(10-2-1-5-14-10)15-8-6-13-7-9-15;;/h1-2,5,11,13-14H,3,6-9H2;2*1H/t11-;;/m0../s1
InChIKeyUOQRDDHGVGSPCU-IDMXKUIJSA-N
XLogP1.72
TPSA54.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(1H-pyrrol-2-yl)butyl]piperazine;dihydrochloride
CID 171287820
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
1-[(1S)-1-(1H-pyrrol-2-yl)pentyl]piperazine
CID 171308857
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
(3R)-3-piperazin-1-yl-3-thiophen-3-ylpropanenitrile;dihydrochloride
CID 171307005
(3R)-3-(3-iodophenyl)-3-piperazin-1-ylpropanenitrile
CID 171307003
(3S)-3-(2,6-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171305748
(3R)-3-(3,5-dihydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306583
(3S)-3-(3,4-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305864
1-[1-(1H-pyrrol-2-yl)ethyl]piperazine;hydrochloride
CID 71637758
(3S)-3-(2-methylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171306230

Frequently Asked Questions

What is the IUPAC name of (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride (CID 171305914) is (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1ccc[nH]1)N1CCNCC1.
What is the InChIKey of (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride?
The InChIKey is UOQRDDHGVGSPCU-IDMXKUIJSA-N. The full InChI is InChI=1S/C11H16N4.2ClH/c12-4-3-11(10-2-1-5-14-10)15-8-6-13-7-9-15;;/h1-2,5,11,13-14H,3,6-9H2;2*1H/t11-;;/m0../s1.
What are the key properties of (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride?
(3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride has a molecular weight of 277.20 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-piperazin-1-yl-3-(1H-pyrrol-2-yl)propanenitrile;dihydrochloride is sourced from PubChem (CID 171305914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).