4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole

C9H13BrN2O2 — CID 155895053

IUPAC4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole
SMILESCOC1(OC)CC(n2cc(Br)cn2)C1
InChIInChI=1S/C9H13BrN2O2/c1-13-9(14-2)3-8(4-9)12-6-7(10)5-11-12/h5-6,8H,3-4H2,1-2H3
InChIKeyUVFWHPBRMUAAPM-UHFFFAOYSA-N
MW261.12 g/mol
LogP1.97
Rot. Bonds3

About 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole

4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole (PubChem CID 155895053) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole
PubChem CID155895053
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole
SMILESCOC1(OC)CC(n2cc(Br)cn2)C1
InChIInChI=1S/C9H13BrN2O2/c1-13-9(14-2)3-8(4-9)12-6-7(10)5-11-12/h5-6,8H,3-4H2,1-2H3
InChIKeyUVFWHPBRMUAAPM-UHFFFAOYSA-N
XLogP1.97
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole?
The IUPAC name of 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole (CID 155895053) is 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole is COC1(OC)CC(n2cc(Br)cn2)C1.
What is the InChIKey of 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole?
The InChIKey is UVFWHPBRMUAAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-13-9(14-2)3-8(4-9)12-6-7(10)5-11-12/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole?
4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole has a molecular weight of 261.12 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,3-dimethoxycyclobutyl)pyrazole is sourced from PubChem (CID 155895053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).