5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole

C9H14Br2N2 — CID 103019011

IUPAC5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
SMILESCn1nccc1CCC(CBr)CBr
InChIInChI=1S/C9H14Br2N2/c1-13-9(4-5-12-13)3-2-8(6-10)7-11/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHPLXOOKIGNQBBT-UHFFFAOYSA-N
MW310.03 g/mol
LogP2.76
Rot. Bonds5

About 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole

5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole (PubChem CID 103019011) has the molecular formula C9H14Br2N2 and a molecular weight of 310.03 g/mol. Its IUPAC name is 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole.

Molecular Properties

Compound Name5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
PubChem CID103019011
Molecular FormulaC9H14Br2N2
Molecular Weight310.03 g/mol
Exact Mass307.95
IUPAC Name5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole
SMILESCn1nccc1CCC(CBr)CBr
InChIInChI=1S/C9H14Br2N2/c1-13-9(4-5-12-13)3-2-8(6-10)7-11/h4-5,8H,2-3,6-7H2,1H3
InChIKeyHPLXOOKIGNQBBT-UHFFFAOYSA-N
XLogP2.76
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromobutyl)-1-methylpyrazole
CID 64509819
5-[3-(bromomethyl)-4-(2-methoxyphenyl)butyl]-1-methylpyrazole
CID 103018527
5-(5-bromo-3-methylhexyl)-1-methylpyrazole
CID 103016082
5-(3-chlorobutyl)-1-methylpyrazole
CID 64514221
5-(bromomethyl)-1-methylpyrazole
CID 59589503
1-(2-methylpyrazol-3-yl)pentan-3-ol
CID 64516316
1-(2-methylpyrazol-3-yl)pentan-3-amine
CID 64505334
N,4-dimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]pentan-1-amine
CID 103014306
1-(2-methylpyrazol-3-yl)hexane-3,4-diol
CID 103454643
5-[3-(chloromethyl)-4-(4-chlorophenyl)butyl]-1-methylpyrazole
CID 103018288
2-ethyl-4-(2-methylpyrazol-3-yl)-N-propylbutan-1-amine
CID 103014342
3-fluoro-5-(2-methylpyrazol-3-yl)-2-propan-2-ylpentan-1-amine
CID 107443711

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole?
The IUPAC name of 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole (CID 103019011) is 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole.
What is the SMILES notation for 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole?
The canonical SMILES for 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole is Cn1nccc1CCC(CBr)CBr.
What is the InChIKey of 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole?
The InChIKey is HPLXOOKIGNQBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2N2/c1-13-9(4-5-12-13)3-2-8(6-10)7-11/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole?
5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole has a molecular weight of 310.03 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-3-(bromomethyl)butyl]-1-methylpyrazole is sourced from PubChem (CID 103019011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).