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

C10H17BrN2O2 — CID 23247856

IUPAC4-bromo-1-(3,3-diethoxypropyl)pyrazole
SMILESCCOC(CCn1cc(Br)cn1)OCC
InChIInChI=1S/C10H17BrN2O2/c1-3-14-10(15-4-2)5-6-13-8-9(11)7-12-13/h7-8,10H,3-6H2,1-2H3
InChIKeyJFUCXAVQIUATHP-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.43
Rot. Bonds7

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

4-bromo-1-(3,3-diethoxypropyl)pyrazole (PubChem CID 23247856) has the molecular formula C10H17BrN2O2 and a molecular weight of 277.16 g/mol. Its IUPAC name is 4-bromo-1-(3,3-diethoxypropyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-(3,3-diethoxypropyl)pyrazole
PubChem CID23247856
Molecular FormulaC10H17BrN2O2
Molecular Weight277.16 g/mol
Exact Mass276.05
IUPAC Name4-bromo-1-(3,3-diethoxypropyl)pyrazole
SMILESCCOC(CCn1cc(Br)cn1)OCC
InChIInChI=1S/C10H17BrN2O2/c1-3-14-10(15-4-2)5-6-13-8-9(11)7-12-13/h7-8,10H,3-6H2,1-2H3
InChIKeyJFUCXAVQIUATHP-UHFFFAOYSA-N
XLogP2.43
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.43
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-diethoxypropyl)pyrazole?
The IUPAC name of 4-bromo-1-(3,3-diethoxypropyl)pyrazole (CID 23247856) is 4-bromo-1-(3,3-diethoxypropyl)pyrazole.
What is the SMILES notation for 4-bromo-1-(3,3-diethoxypropyl)pyrazole?
The canonical SMILES for 4-bromo-1-(3,3-diethoxypropyl)pyrazole is CCOC(CCn1cc(Br)cn1)OCC.
What is the InChIKey of 4-bromo-1-(3,3-diethoxypropyl)pyrazole?
The InChIKey is JFUCXAVQIUATHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O2/c1-3-14-10(15-4-2)5-6-13-8-9(11)7-12-13/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-bromo-1-(3,3-diethoxypropyl)pyrazole?
4-bromo-1-(3,3-diethoxypropyl)pyrazole has a molecular weight of 277.16 g/mol, XLogP of 2.43, 7 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-diethoxypropyl)pyrazole is sourced from PubChem (CID 23247856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).