4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride

C8H10BrClN2O — CID 141212943

IUPAC4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride
SMILESCC(C)c1nn(C)c(C(=O)Cl)c1Br
InChIInChI=1S/C8H10BrClN2O/c1-4(2)6-5(9)7(8(10)13)12(3)11-6/h4H,1-3H3
InChIKeyZJYNZOJPPPRVBS-UHFFFAOYSA-N
MW265.54 g/mol
LogP2.68
Rot. Bonds2

About 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride

4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride (PubChem CID 141212943) has the molecular formula C8H10BrClN2O and a molecular weight of 265.54 g/mol. Its IUPAC name is 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride
PubChem CID141212943
Molecular FormulaC8H10BrClN2O
Molecular Weight265.54 g/mol
Exact Mass263.97
IUPAC Name4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride
SMILESCC(C)c1nn(C)c(C(=O)Cl)c1Br
InChIInChI=1S/C8H10BrClN2O/c1-4(2)6-5(9)7(8(10)13)12(3)11-6/h4H,1-3H3
InChIKeyZJYNZOJPPPRVBS-UHFFFAOYSA-N
XLogP2.68
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride?
The IUPAC name of 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride (CID 141212943) is 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride?
The canonical SMILES for 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride is CC(C)c1nn(C)c(C(=O)Cl)c1Br.
What is the InChIKey of 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride?
The InChIKey is ZJYNZOJPPPRVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrClN2O/c1-4(2)6-5(9)7(8(10)13)12(3)11-6/h4H,1-3H3.
What are the key properties of 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride?
4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride has a molecular weight of 265.54 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-methyl-3-propan-2-ylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 141212943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).