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

C7H9BrN4 — CID 54595468

IUPAC2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
SMILESCC(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
InChIKeyFIPNVUKDAABFGU-UHFFFAOYSA-N
MW229.08 g/mol
LogP0.89
Rot. Bonds2

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

2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile (PubChem CID 54595468) has the molecular formula C7H9BrN4 and a molecular weight of 229.08 g/mol. Its IUPAC name is 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
PubChem CID54595468
Molecular FormulaC7H9BrN4
Molecular Weight229.08 g/mol
Exact Mass228.00
IUPAC Name2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile
SMILESCC(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
InChIKeyFIPNVUKDAABFGU-UHFFFAOYSA-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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Related Compounds

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CID 21859709
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CID 19620690
CID 19620690
CID 22329200
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CID 23006136
CID 23006136
CID 50987820
CID 50987820
CID 51892115
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CID 61695266
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CID 54594131
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CID 61036420
CID 61036420

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile (CID 54595468) is 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile is CC(N)(C#N)Cn1cc(Br)cn1.
What is the InChIKey of 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
The InChIKey is FIPNVUKDAABFGU-UHFFFAOYSA-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.
What are the key properties of 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile?
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 2-amino-3-(4-bromopyrazol-1-yl)-2-methylpropanenitrile is sourced from PubChem (CID 54595468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).