4-bromo-1-(3-methylbutyl)pyrazole

C8H13BrN2 — CID 23247854

IUPAC4-bromo-1-(3-methylbutyl)pyrazole
SMILESCC(C)CCn1cc(Br)cn1
InChIInChI=1S/C8H13BrN2/c1-7(2)3-4-11-6-8(9)5-10-11/h5-7H,3-4H2,1-2H3
InChIKeyPSQJFVJRFQJOBI-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.69
Rot. Bonds3

About 4-bromo-1-(3-methylbutyl)pyrazole

4-bromo-1-(3-methylbutyl)pyrazole (PubChem CID 23247854) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 4-bromo-1-(3-methylbutyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3-methylbutyl)pyrazole
PubChem CID23247854
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name4-bromo-1-(3-methylbutyl)pyrazole
SMILESCC(C)CCn1cc(Br)cn1
InChIInChI=1S/C8H13BrN2/c1-7(2)3-4-11-6-8(9)5-10-11/h5-7H,3-4H2,1-2H3
InChIKeyPSQJFVJRFQJOBI-UHFFFAOYSA-N
XLogP2.69
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-methylbutyl)pyrazole?
The IUPAC name of 4-bromo-1-(3-methylbutyl)pyrazole (CID 23247854) is 4-bromo-1-(3-methylbutyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3-methylbutyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3-methylbutyl)pyrazole is CC(C)CCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(3-methylbutyl)pyrazole?
The InChIKey is PSQJFVJRFQJOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-7(2)3-4-11-6-8(9)5-10-11/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1-(3-methylbutyl)pyrazole?
4-bromo-1-(3-methylbutyl)pyrazole has a molecular weight of 217.11 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-methylbutyl)pyrazole is sourced from PubChem (CID 23247854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).