(2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile

C12H17N5 — CID 95337814

IUPAC(2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile
SMILESC[C@@H](Cn1cccn1)NC[C@@H](C#N)CCC#N
InChIInChI=1S/C12H17N5/c1-11(10-17-7-3-6-16-17)15-9-12(8-14)4-2-5-13/h3,6-7,11-12,15H,2,4,9-10H2,1H3/t11-,12+/m0/s1
InChIKeyWESLLPFQXKSJLR-NWDGAFQWSA-N
MW231.30 g/mol
LogP1.30
Rot. Bonds7

About (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile

(2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile (PubChem CID 95337814) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile
PubChem CID95337814
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name(2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile
SMILESC[C@@H](Cn1cccn1)NC[C@@H](C#N)CCC#N
InChIInChI=1S/C12H17N5/c1-11(10-17-7-3-6-16-17)15-9-12(8-14)4-2-5-13/h3,6-7,11-12,15H,2,4,9-10H2,1H3/t11-,12+/m0/s1
InChIKeyWESLLPFQXKSJLR-NWDGAFQWSA-N
XLogP1.30
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile (CID 95337814) is (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile is C[C@@H](Cn1cccn1)NC[C@@H](C#N)CCC#N.
What is the InChIKey of (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile?
The InChIKey is WESLLPFQXKSJLR-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17N5/c1-11(10-17-7-3-6-16-17)15-9-12(8-14)4-2-5-13/h3,6-7,11-12,15H,2,4,9-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile?
(2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile has a molecular weight of 231.30 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-1-pyrazol-1-ylpropan-2-yl]amino]methyl]pentanedinitrile is sourced from PubChem (CID 95337814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).