3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole

C15H23BrN2O — CID 66050961

IUPAC3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole
SMILESBrCC1(Cc2ccn(C3CCCCC3)n2)CCOC1
InChIInChI=1S/C15H23BrN2O/c16-11-15(7-9-19-12-15)10-13-6-8-18(17-13)14-4-2-1-3-5-14/h6,8,14H,1-5,7,9-12H2
InChIKeyUHOSEJRAHWRYAH-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.73
Rot. Bonds4

About 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole

3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole (PubChem CID 66050961) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole.

Molecular Properties

Compound Name3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole
PubChem CID66050961
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole
SMILESBrCC1(Cc2ccn(C3CCCCC3)n2)CCOC1
InChIInChI=1S/C15H23BrN2O/c16-11-15(7-9-19-12-15)10-13-6-8-18(17-13)14-4-2-1-3-5-14/h6,8,14H,1-5,7,9-12H2
InChIKeyUHOSEJRAHWRYAH-UHFFFAOYSA-N
XLogP3.73
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(bromomethyl)cyclopropyl]methyl]-1-cyclopentylpyrazole
CID 66049323
[3-[(1-cyclopentylpyrazol-3-yl)methyl]oxan-3-yl]methanol
CID 66057982
N-[[3-[(1-cyclohexylpyrazol-3-yl)methyl]oxolan-3-yl]methyl]ethanamine
CID 64778892
[1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropyl]methanol
CID 66024341
3-[[1-(chloromethyl)cyclobutyl]methyl]-1-cyclohexylpyrazole
CID 66035324
1-[1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclohexyl]-N-methylmethanamine
CID 64779878
1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 66026844
N-[[1-[(1-cyclopentylpyrazol-3-yl)methyl]cyclopropyl]methyl]ethanamine
CID 66026217
1-[1-[(1-cyclohexylpyrazol-3-yl)methyl]cyclopropyl]ethanone
CID 106797108
[1-[(1-cyclopentylpyrazol-3-yl)methyl]-4-ethylcyclohexyl]methanamine
CID 65394733
1-cyclohexyl-3-ethylpyrazole
CID 66014335
2-(1-cyclopentylpyrazol-3-yl)-1-(4-methoxyoxan-4-yl)ethanamine
CID 116764332

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole?
The IUPAC name of 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole (CID 66050961) is 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole.
What is the SMILES notation for 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole?
The canonical SMILES for 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole is BrCC1(Cc2ccn(C3CCCCC3)n2)CCOC1.
What is the InChIKey of 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole?
The InChIKey is UHOSEJRAHWRYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c16-11-15(7-9-19-12-15)10-13-6-8-18(17-13)14-4-2-1-3-5-14/h6,8,14H,1-5,7,9-12H2.
What are the key properties of 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole?
3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole has a molecular weight of 327.27 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(bromomethyl)oxolan-3-yl]methyl]-1-cyclohexylpyrazole is sourced from PubChem (CID 66050961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).