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

C12H22BrN3O — CID 64810026

IUPAC2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol
SMILESCc1nn(CCCCC(C)(N)CO)c(C)c1Br
InChIInChI=1S/C12H22BrN3O/c1-9-11(13)10(2)16(15-9)7-5-4-6-12(3,14)8-17/h17H,4-8,14H2,1-3H3
InChIKeyXTKBYIVJAUNLCZ-UHFFFAOYSA-N
MW304.23 g/mol
LogP2.14
Rot. Bonds6

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

2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol (PubChem CID 64810026) has the molecular formula C12H22BrN3O and a molecular weight of 304.23 g/mol. Its IUPAC name is 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol
PubChem CID64810026
Molecular FormulaC12H22BrN3O
Molecular Weight304.23 g/mol
Exact Mass303.09
IUPAC Name2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol
SMILESCc1nn(CCCCC(C)(N)CO)c(C)c1Br
InChIInChI=1S/C12H22BrN3O/c1-9-11(13)10(2)16(15-9)7-5-4-6-12(3,14)8-17/h17H,4-8,14H2,1-3H3
InChIKeyXTKBYIVJAUNLCZ-UHFFFAOYSA-N
XLogP2.14
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol?
The IUPAC name of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol (CID 64810026) is 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol.
What is the SMILES notation for 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol?
The canonical SMILES for 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol is Cc1nn(CCCCC(C)(N)CO)c(C)c1Br.
What is the InChIKey of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol?
The InChIKey is XTKBYIVJAUNLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrN3O/c1-9-11(13)10(2)16(15-9)7-5-4-6-12(3,14)8-17/h17H,4-8,14H2,1-3H3.
What are the key properties of 2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol?
2-amino-6-(4-bromo-3,5-dimethylpyrazol-1-yl)-2-methylhexan-1-ol has a molecular weight of 304.23 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 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-methylhexan-1-ol is sourced from PubChem (CID 64810026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).