5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole

C13H21BrN2O2 — CID 117231707

IUPAC5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1ncc(OC2CCCCC2)c1Br
InChIInChI=1S/C13H21BrN2O2/c1-17-9-5-8-16-13(14)12(10-15-16)18-11-6-3-2-4-7-11/h10-11H,2-9H2,1H3
InChIKeySHJBNGXNCSGVHY-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.39
Rot. Bonds6

About 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole

5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole (PubChem CID 117231707) has the molecular formula C13H21BrN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole.

Molecular Properties

Compound Name5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole
PubChem CID117231707
Molecular FormulaC13H21BrN2O2
Molecular Weight317.23 g/mol
Exact Mass316.08
IUPAC Name5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole
SMILESCOCCCn1ncc(OC2CCCCC2)c1Br
InChIInChI=1S/C13H21BrN2O2/c1-17-9-5-8-16-13(14)12(10-15-16)18-11-6-3-2-4-7-11/h10-11H,2-9H2,1H3
InChIKeySHJBNGXNCSGVHY-UHFFFAOYSA-N
XLogP3.39
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-methoxy-1-(3-methoxypropyl)pyrazole
CID 117231715
5-chloro-4-cyclopentyloxy-1-(2-methoxyethyl)pyrazole
CID 117231738
5-bromo-1-(3-methoxypropyl)-4-phenoxypyrazole
CID 117231699
2-(5-chloro-4-cyclohexyloxypyrazol-1-yl)-N,N-dimethylethanamine
CID 117233230
5-chloro-4-methoxy-1-(3-methoxypropyl)pyrazole
CID 117231713
2-(5-bromo-4-methoxypyrazol-1-yl)ethanol
CID 117231747
5-chloro-4-cyclohexyloxy-1-[(1-methylpyrrolidin-3-yl)methyl]pyrazole
CID 117231920
3-[(5-bromo-4-methoxypyrazol-1-yl)methyl]-1-methylpiperidine
CID 117232375
5-bromo-4-cyclopentyloxy-1-(oxolan-2-yl)pyrazole
CID 117232101
4-bromo-5-(2-chlorocyclopentyl)-1-(2-methoxyethyl)pyrazole
CID 114662548
1-[2-(5-chloro-4-cyclopentyloxypyrazol-1-yl)ethyl]-4-methylpiperazine
CID 117233181
1-cyclohexyloxy-2-(3-methoxypropoxy)-4-methylbenzene
CID 59224001

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole?
The IUPAC name of 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole (CID 117231707) is 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole.
What is the SMILES notation for 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole?
The canonical SMILES for 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole is COCCCn1ncc(OC2CCCCC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole?
The InChIKey is SHJBNGXNCSGVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O2/c1-17-9-5-8-16-13(14)12(10-15-16)18-11-6-3-2-4-7-11/h10-11H,2-9H2,1H3.
What are the key properties of 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole?
5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole has a molecular weight of 317.23 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclohexyloxy-1-(3-methoxypropyl)pyrazole is sourced from PubChem (CID 117231707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).