2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile

C12H19BrN4 — CID 62130610

IUPAC2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile
SMILESCc1nn(CCCCC(C)(N)C#N)c(C)c1Br
InChIInChI=1S/C12H19BrN4/c1-9-11(13)10(2)17(16-9)7-5-4-6-12(3,15)8-14/h4-7,15H2,1-3H3
InChIKeyADQQLRRGMHXWMN-UHFFFAOYSA-N
MW299.22 g/mol
LogP2.67
Rot. Bonds5

About 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile

2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile (PubChem CID 62130610) has the molecular formula C12H19BrN4 and a molecular weight of 299.22 g/mol. Its IUPAC name is 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile.

Molecular Properties

Compound Name2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile
PubChem CID62130610
Molecular FormulaC12H19BrN4
Molecular Weight299.22 g/mol
Exact Mass298.08
IUPAC Name2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile
SMILESCc1nn(CCCCC(C)(N)C#N)c(C)c1Br
InChIInChI=1S/C12H19BrN4/c1-9-11(13)10(2)17(16-9)7-5-4-6-12(3,15)8-14/h4-7,15H2,1-3H3
InChIKeyADQQLRRGMHXWMN-UHFFFAOYSA-N
XLogP2.67
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylpentanoate
CID 62130453
3-(4-bromo-3,5-dimethylpyrazol-1-yl)propan-1-amine;hydrochloride
CID 90486278
4-bromo-1-decyl-3,5-dimethylpyrazole
CID 63428341
2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanamine
CID 19616349
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
2,2-dimethyl-5-(3,4,5-trimethylpyrazol-1-yl)pentanenitrile
CID 65257695
4-bromo-1-(3-ethylsulfanylpropyl)-3,5-dimethylpyrazole
CID 115651017
1-(5-amino-5-cyanohexyl)imidazole-4,5-dicarbonitrile
CID 112595359
4-bromo-3,5-dimethyl-1-(2-methylsulfanylethyl)pyrazole
CID 115773469
ethyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methyl-2-(methylamino)butanoate
CID 62129434
5-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-ethyl-2-(ethylamino)pentanoic acid
CID 106806652
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile?
The IUPAC name of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile (CID 62130610) is 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile.
What is the SMILES notation for 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile?
The canonical SMILES for 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile is Cc1nn(CCCCC(C)(N)C#N)c(C)c1Br.
What is the InChIKey of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile?
The InChIKey is ADQQLRRGMHXWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4/c1-9-11(13)10(2)17(16-9)7-5-4-6-12(3,15)8-14/h4-7,15H2,1-3H3.
What are the key properties of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile?
2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile has a molecular weight of 299.22 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexanenitrile is sourced from PubChem (CID 62130610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).