4-(5-bromo-6-methylheptyl)-1-methylpyrazole

C12H21BrN2 — CID 103016068

IUPAC4-(5-bromo-6-methylheptyl)-1-methylpyrazole
SMILESCC(C)C(Br)CCCCc1cnn(C)c1
InChIInChI=1S/C12H21BrN2/c1-10(2)12(13)7-5-4-6-11-8-14-15(3)9-11/h8-10,12H,4-7H2,1-3H3
InChIKeyPOZCMHIHMZNBGO-UHFFFAOYSA-N
MW273.22 g/mol
LogP3.55
Rot. Bonds6

About 4-(5-bromo-6-methylheptyl)-1-methylpyrazole

4-(5-bromo-6-methylheptyl)-1-methylpyrazole (PubChem CID 103016068) has the molecular formula C12H21BrN2 and a molecular weight of 273.22 g/mol. Its IUPAC name is 4-(5-bromo-6-methylheptyl)-1-methylpyrazole.

Molecular Properties

Compound Name4-(5-bromo-6-methylheptyl)-1-methylpyrazole
PubChem CID103016068
Molecular FormulaC12H21BrN2
Molecular Weight273.22 g/mol
Exact Mass272.09
IUPAC Name4-(5-bromo-6-methylheptyl)-1-methylpyrazole
SMILESCC(C)C(Br)CCCCc1cnn(C)c1
InChIInChI=1S/C12H21BrN2/c1-10(2)12(13)7-5-4-6-11-8-14-15(3)9-11/h8-10,12H,4-7H2,1-3H3
InChIKeyPOZCMHIHMZNBGO-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 53.55
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

4-(4-chloropentyl)-1-methylpyrazole
CID 64514682
N,2,2-trimethyl-7-(1-methylpyrazol-4-yl)heptan-3-amine
CID 103015930
3-(1-methylpyrazol-4-yl)propan-1-amine
CID 47003365
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
6-(1-methylpyrazol-4-yl)hexan-3-amine
CID 64506048
4-(3-bromo-3-cyclopropylpropyl)-1-methylpyrazole
CID 63358314
N-methyl-4-(1-methylpyrazol-4-yl)butan-2-amine
CID 62125869
5-(1-methylpyrazol-4-yl)-N-propylpentan-2-amine
CID 64504956
2-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]pentan-3-amine
CID 115716328
7-amino-1-(1-methylpyrazol-4-yl)octan-3-one
CID 103024124
1-(1-methylpyrazol-4-yl)tetradecan-3-ol
CID 103027779
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-6-methylheptyl)-1-methylpyrazole?
The IUPAC name of 4-(5-bromo-6-methylheptyl)-1-methylpyrazole (CID 103016068) is 4-(5-bromo-6-methylheptyl)-1-methylpyrazole.
What is the SMILES notation for 4-(5-bromo-6-methylheptyl)-1-methylpyrazole?
The canonical SMILES for 4-(5-bromo-6-methylheptyl)-1-methylpyrazole is CC(C)C(Br)CCCCc1cnn(C)c1.
What is the InChIKey of 4-(5-bromo-6-methylheptyl)-1-methylpyrazole?
The InChIKey is POZCMHIHMZNBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2/c1-10(2)12(13)7-5-4-6-11-8-14-15(3)9-11/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 4-(5-bromo-6-methylheptyl)-1-methylpyrazole?
4-(5-bromo-6-methylheptyl)-1-methylpyrazole has a molecular weight of 273.22 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-6-methylheptyl)-1-methylpyrazole is sourced from PubChem (CID 103016068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).