(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile

C11H14N4 — CID 99833474

IUPAC(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile
SMILESCc1cc(C)n(C[C@@H](C#N)CCC#N)n1
InChIInChI=1S/C11H14N4/c1-9-6-10(2)15(14-9)8-11(7-13)4-3-5-12/h6,11H,3-4,8H2,1-2H3/t11-/m1/s1
InChIKeyKIXYIIJZYOQDFH-LLVKDONJSA-N
MW202.26 g/mol
LogP1.94
Rot. Bonds4

About (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile

(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile (PubChem CID 99833474) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile
PubChem CID99833474
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile
SMILESCc1cc(C)n(C[C@@H](C#N)CCC#N)n1
InChIInChI=1S/C11H14N4/c1-9-6-10(2)15(14-9)8-11(7-13)4-3-5-12/h6,11H,3-4,8H2,1-2H3/t11-/m1/s1
InChIKeyKIXYIIJZYOQDFH-LLVKDONJSA-N
XLogP1.94
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile (CID 99833474) is (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile is Cc1cc(C)n(C[C@@H](C#N)CCC#N)n1.
What is the InChIKey of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile?
The InChIKey is KIXYIIJZYOQDFH-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14N4/c1-9-6-10(2)15(14-9)8-11(7-13)4-3-5-12/h6,11H,3-4,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile?
(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile has a molecular weight of 202.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pentanedinitrile is sourced from PubChem (CID 99833474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).