(3S)-3-pyrazol-1-ylbutanenitrile

C7H9N3 — CID 42573786

IUPAC(3S)-3-pyrazol-1-ylbutanenitrile
SMILESC[C@@H](CC#N)n1cccn1
InChIInChI=1S/C7H9N3/c1-7(3-4-8)10-6-2-5-9-10/h2,5-7H,3H2,1H3/t7-/m0/s1
InChIKeyQIYPJWZITYIHLC-ZETCQYMHSA-N
MW135.17 g/mol
LogP1.36
Rot. Bonds2

About (3S)-3-pyrazol-1-ylbutanenitrile

(3S)-3-pyrazol-1-ylbutanenitrile (PubChem CID 42573786) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is (3S)-3-pyrazol-1-ylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-pyrazol-1-ylbutanenitrile
PubChem CID42573786
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name(3S)-3-pyrazol-1-ylbutanenitrile
SMILESC[C@@H](CC#N)n1cccn1
InChIInChI=1S/C7H9N3/c1-7(3-4-8)10-6-2-5-9-10/h2,5-7H,3H2,1H3/t7-/m0/s1
InChIKeyQIYPJWZITYIHLC-ZETCQYMHSA-N
XLogP1.36
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-pyrazol-1-ylbutanenitrile?
The IUPAC name of (3S)-3-pyrazol-1-ylbutanenitrile (CID 42573786) is (3S)-3-pyrazol-1-ylbutanenitrile.
What is the SMILES notation for (3S)-3-pyrazol-1-ylbutanenitrile?
The canonical SMILES for (3S)-3-pyrazol-1-ylbutanenitrile is C[C@@H](CC#N)n1cccn1.
What is the InChIKey of (3S)-3-pyrazol-1-ylbutanenitrile?
The InChIKey is QIYPJWZITYIHLC-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H9N3/c1-7(3-4-8)10-6-2-5-9-10/h2,5-7H,3H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-pyrazol-1-ylbutanenitrile?
(3S)-3-pyrazol-1-ylbutanenitrile has a molecular weight of 135.17 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-pyrazol-1-ylbutanenitrile is sourced from PubChem (CID 42573786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).