(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile

C7H9BrN4 — CID 94043718

IUPAC(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
SMILESC[C@@](N)(C#N)Cn1cc(Br)cn1
InChIInChI=1S/C7H9BrN4/c1-7(10,4-9)5-12-3-6(8)2-11-12/h2-3H,5,10H2,1H3/t7-/m1/s1
InChIKeyFIPNVUKDAABFGU-SSDOTTSWSA-N
MW229.08 g/mol
LogP0.89
Rot. Bonds2

About (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile

(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile (PubChem CID 94043718) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
PubChem CID94043718
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
SMILESC[C@@](N)(C#N)Cn1cc(Br)cn1
InChIInChI=1S/C7H9BrN4/c1-7(10,4-9)5-12-3-6(8)2-11-12/h2-3H,5,10H2,1H3/t7-/m1/s1
InChIKeyFIPNVUKDAABFGU-SSDOTTSWSA-N
XLogP0.89
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.08
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
The IUPAC name of (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile (CID 94043718) is (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
The canonical SMILES for (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile is C[C@@](N)(C#N)Cn1cc(Br)cn1.
What is the InChIKey of (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
The InChIKey is FIPNVUKDAABFGU-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H9BrN4/c1-7(10,4-9)5-12-3-6(8)2-11-12/h2-3H,5,10H2,1H3/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
(2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile has a molecular weight of 229.08 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 94043718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).