5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole

C13H23BrN2 — CID 103016073

IUPAC5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole
SMILESCn1nccc1CCCCC(Br)C(C)(C)C
InChIInChI=1S/C13H23BrN2/c1-13(2,3)12(14)8-6-5-7-11-9-10-15-16(11)4/h9-10,12H,5-8H2,1-4H3
InChIKeyPMDWUAYSTITHGJ-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.94
Rot. Bonds5

About 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole

5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole (PubChem CID 103016073) has the molecular formula C13H23BrN2 and a molecular weight of 287.24 g/mol. Its IUPAC name is 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole
PubChem CID103016073
Molecular FormulaC13H23BrN2
Molecular Weight287.24 g/mol
Exact Mass286.10
IUPAC Name5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole
SMILESCn1nccc1CCCCC(Br)C(C)(C)C
InChIInChI=1S/C13H23BrN2/c1-13(2,3)12(14)8-6-5-7-11-9-10-15-16(11)4/h9-10,12H,5-8H2,1-4H3
InChIKeyPMDWUAYSTITHGJ-UHFFFAOYSA-N
XLogP3.94
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013811
N,2,2-trimethyl-6-(2-methylpyrazol-3-yl)hexan-3-amine
CID 103004349
5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
2-methyl-6-(2-methylpyrazol-3-yl)hexan-3-ol
CID 103013814
N,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 103014774
8-(2-methylpyrazol-3-yl)octan-4-ol
CID 103016003
N-tert-butyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014276
5-(2-methylpyrazol-3-yl)pentan-2-amine
CID 103004310
4-(2-methylpyrazol-3-yl)butanal
CID 103014880
5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
CID 103019011
5-(5-bromo-3-methylhexyl)-1-methylpyrazole
CID 103016082
5-(3-chlorobutyl)-1-methylpyrazole
CID 64514221

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole?
The IUPAC name of 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole (CID 103016073) is 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole.
What is the SMILES notation for 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole?
The canonical SMILES for 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole is Cn1nccc1CCCCC(Br)C(C)(C)C.
What is the InChIKey of 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole?
The InChIKey is PMDWUAYSTITHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2/c1-13(2,3)12(14)8-6-5-7-11-9-10-15-16(11)4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole?
5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole has a molecular weight of 287.24 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-6,6-dimethylheptyl)-1-methylpyrazole is sourced from PubChem (CID 103016073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).