4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole

C10H17BrN2 — CID 130119514

IUPAC4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole
SMILESCC(C)C(C(C)C)n1cc(Br)cn1
InChIInChI=1S/C10H17BrN2/c1-7(2)10(8(3)4)13-6-9(11)5-12-13/h5-8,10H,1-4H3
InChIKeyKDMIKPQPDFAHMS-UHFFFAOYSA-N
MW245.16 g/mol
LogP3.50
Rot. Bonds3

About 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole

4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole (PubChem CID 130119514) has the molecular formula C10H17BrN2 and a molecular weight of 245.16 g/mol. Its IUPAC name is 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole
PubChem CID130119514
Molecular FormulaC10H17BrN2
Molecular Weight245.16 g/mol
Exact Mass244.06
IUPAC Name4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole
SMILESCC(C)C(C(C)C)n1cc(Br)cn1
InChIInChI=1S/C10H17BrN2/c1-7(2)10(8(3)4)13-6-9(11)5-12-13/h5-8,10H,1-4H3
InChIKeyKDMIKPQPDFAHMS-UHFFFAOYSA-N
XLogP3.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole?
The IUPAC name of 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole (CID 130119514) is 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole.
What is the SMILES notation for 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole?
The canonical SMILES for 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole is CC(C)C(C(C)C)n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole?
The InChIKey is KDMIKPQPDFAHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2/c1-7(2)10(8(3)4)13-6-9(11)5-12-13/h5-8,10H,1-4H3.
What are the key properties of 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole?
4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole has a molecular weight of 245.16 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,4-dimethylpentan-3-yl)pyrazole is sourced from PubChem (CID 130119514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).