4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one

C13H21BrN2O — CID 164673062

IUPAC4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one
SMILESCC(C)(C)N1N=C(C2CCCCC2)C(Br)C1=O
InChIInChI=1S/C13H21BrN2O/c1-13(2,3)16-12(17)10(14)11(15-16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyKGTPPYRWFGYWNN-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.33
Rot. Bonds1

About 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one

4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one (PubChem CID 164673062) has the molecular formula C13H21BrN2O and a molecular weight of 301.23 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one
PubChem CID164673062
Molecular FormulaC13H21BrN2O
Molecular Weight301.23 g/mol
Exact Mass300.08
IUPAC Name4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one
SMILESCC(C)(C)N1N=C(C2CCCCC2)C(Br)C1=O
InChIInChI=1S/C13H21BrN2O/c1-13(2,3)16-12(17)10(14)11(15-16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3
InChIKeyKGTPPYRWFGYWNN-UHFFFAOYSA-N
XLogP3.33
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one?
The IUPAC name of 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one (CID 164673062) is 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one?
The canonical SMILES for 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one is CC(C)(C)N1N=C(C2CCCCC2)C(Br)C1=O.
What is the InChIKey of 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one?
The InChIKey is KGTPPYRWFGYWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O/c1-13(2,3)16-12(17)10(14)11(15-16)9-7-5-4-6-8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one?
4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one has a molecular weight of 301.23 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-5-cyclohexyl-4H-pyrazol-3-one is sourced from PubChem (CID 164673062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).