4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole

C8H13BrN2 — CID 51052065

IUPAC4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(C)c1Br
InChIInChI=1S/C8H13BrN2/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,1-4H3
InChIKeyCXKZTTNVIBHWAQ-UHFFFAOYSA-N
MW217.11 g/mol
LogP2.84
Rot. Bonds1

About 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole

4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole (PubChem CID 51052065) has the molecular formula C8H13BrN2 and a molecular weight of 217.11 g/mol. Its IUPAC name is 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole.

Molecular Properties

Compound Name4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole
PubChem CID51052065
Molecular FormulaC8H13BrN2
Molecular Weight217.11 g/mol
Exact Mass216.03
IUPAC Name4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole
SMILESCc1nn(C(C)C)c(C)c1Br
InChIInChI=1S/C8H13BrN2/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,1-4H3
InChIKeyCXKZTTNVIBHWAQ-UHFFFAOYSA-N
XLogP2.84
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.11
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole?
The IUPAC name of 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole (CID 51052065) is 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole.
What is the SMILES notation for 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole?
The canonical SMILES for 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole is Cc1nn(C(C)C)c(C)c1Br.
What is the InChIKey of 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole?
The InChIKey is CXKZTTNVIBHWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrN2/c1-5(2)11-7(4)8(9)6(3)10-11/h5H,1-4H3.
What are the key properties of 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole?
4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole has a molecular weight of 217.11 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5-dimethyl-1-propan-2-ylpyrazole is sourced from PubChem (CID 51052065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).