4-bromo-1-cyclohexylpyrazole

C9H13BrN2 — CID 57416971

IUPAC4-bromo-1-cyclohexylpyrazole
SMILESBrc1cnn(C2CCCCC2)c1
InChIInChI=1S/C9H13BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h6-7,9H,1-5H2
InChIKeyATXUIOFYFBFTSE-UHFFFAOYSA-N
MW229.12 g/mol
LogP3.15
Rot. Bonds1

About 4-bromo-1-cyclohexylpyrazole

4-bromo-1-cyclohexylpyrazole (PubChem CID 57416971) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-bromo-1-cyclohexylpyrazole.

Molecular Properties

Compound Name4-bromo-1-cyclohexylpyrazole
PubChem CID57416971
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-bromo-1-cyclohexylpyrazole
SMILESBrc1cnn(C2CCCCC2)c1
InChIInChI=1S/C9H13BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h6-7,9H,1-5H2
InChIKeyATXUIOFYFBFTSE-UHFFFAOYSA-N
XLogP3.15
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-cyclohexylpyrazole?
The IUPAC name of 4-bromo-1-cyclohexylpyrazole (CID 57416971) is 4-bromo-1-cyclohexylpyrazole.
What is the SMILES notation for 4-bromo-1-cyclohexylpyrazole?
The canonical SMILES for 4-bromo-1-cyclohexylpyrazole is Brc1cnn(C2CCCCC2)c1.
What is the InChIKey of 4-bromo-1-cyclohexylpyrazole?
The InChIKey is ATXUIOFYFBFTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c10-8-6-11-12(7-8)9-4-2-1-3-5-9/h6-7,9H,1-5H2.
What are the key properties of 4-bromo-1-cyclohexylpyrazole?
4-bromo-1-cyclohexylpyrazole has a molecular weight of 229.12 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-cyclohexylpyrazole is sourced from PubChem (CID 57416971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).