4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole

C12H13BrN2O — CID 121211432

IUPAC4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole
SMILESBrCc1c(-c2ccoc2)n[nH]c1C1CCC1
InChIInChI=1S/C12H13BrN2O/c13-6-10-11(8-2-1-3-8)14-15-12(10)9-4-5-16-7-9/h4-5,7-8H,1-3,6H2,(H,14,15)
InChIKeyVOXHEYZONSHEQD-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.83
Rot. Bonds3

About 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole

4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole (PubChem CID 121211432) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole
PubChem CID121211432
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole
SMILESBrCc1c(-c2ccoc2)n[nH]c1C1CCC1
InChIInChI=1S/C12H13BrN2O/c13-6-10-11(8-2-1-3-8)14-15-12(10)9-4-5-16-7-9/h4-5,7-8H,1-3,6H2,(H,14,15)
InChIKeyVOXHEYZONSHEQD-UHFFFAOYSA-N
XLogP3.83
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole?
The IUPAC name of 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole (CID 121211432) is 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole is BrCc1c(-c2ccoc2)n[nH]c1C1CCC1.
What is the InChIKey of 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole?
The InChIKey is VOXHEYZONSHEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-6-10-11(8-2-1-3-8)14-15-12(10)9-4-5-16-7-9/h4-5,7-8H,1-3,6H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole?
4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole has a molecular weight of 281.15 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-cyclobutyl-3-(furan-3-yl)-1H-pyrazole is sourced from PubChem (CID 121211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).