4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole

C7H11BrN2O2 — CID 138039702

IUPAC4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole
SMILESCOC(Cc1[nH]ncc1Br)OC
InChIInChI=1S/C7H11BrN2O2/c1-11-7(12-2)3-6-5(8)4-9-10-6/h4,7H,3H2,1-2H3,(H,9,10)
InChIKeyNTFVAQKPVHWNHG-UHFFFAOYSA-N
MW235.08 g/mol
LogP1.33
Rot. Bonds4

About 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole

4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole (PubChem CID 138039702) has the molecular formula C7H11BrN2O2 and a molecular weight of 235.08 g/mol. Its IUPAC name is 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole
PubChem CID138039702
Molecular FormulaC7H11BrN2O2
Molecular Weight235.08 g/mol
Exact Mass234.00
IUPAC Name4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole
SMILESCOC(Cc1[nH]ncc1Br)OC
InChIInChI=1S/C7H11BrN2O2/c1-11-7(12-2)3-6-5(8)4-9-10-6/h4,7H,3H2,1-2H3,(H,9,10)
InChIKeyNTFVAQKPVHWNHG-UHFFFAOYSA-N
XLogP1.33
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.08
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-5-(2,2-dimethoxyethyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole (CID 138039702) is 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole is COC(Cc1[nH]ncc1Br)OC.
What is the InChIKey of 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole?
The InChIKey is NTFVAQKPVHWNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O2/c1-11-7(12-2)3-6-5(8)4-9-10-6/h4,7H,3H2,1-2H3,(H,9,10).
What are the key properties of 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole?
4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole has a molecular weight of 235.08 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,2-dimethoxyethyl)-1H-pyrazole is sourced from PubChem (CID 138039702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).