4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride

C8H7BrClFN2O — CID 90072223

IUPAC4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(C2(F)CC2)c(Br)c1C(=O)Cl
InChIInChI=1S/C8H7BrClFN2O/c1-13-5(7(10)14)4(9)6(12-13)8(11)2-3-8/h2-3H2,1H3
InChIKeyIBVNAJGROANDBL-UHFFFAOYSA-N
MW281.51 g/mol
LogP2.52
Rot. Bonds2

About 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride

4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride (PubChem CID 90072223) has the molecular formula C8H7BrClFN2O and a molecular weight of 281.51 g/mol. Its IUPAC name is 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride
PubChem CID90072223
Molecular FormulaC8H7BrClFN2O
Molecular Weight281.51 g/mol
Exact Mass279.94
IUPAC Name4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride
SMILESCn1nc(C2(F)CC2)c(Br)c1C(=O)Cl
InChIInChI=1S/C8H7BrClFN2O/c1-13-5(7(10)14)4(9)6(12-13)8(11)2-3-8/h2-3H2,1H3
InChIKeyIBVNAJGROANDBL-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 52.52
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-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride (CID 90072223) is 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride is Cn1nc(C2(F)CC2)c(Br)c1C(=O)Cl.
What is the InChIKey of 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride?
The InChIKey is IBVNAJGROANDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrClFN2O/c1-13-5(7(10)14)4(9)6(12-13)8(11)2-3-8/h2-3H2,1H3.
What are the key properties of 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride?
4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride has a molecular weight of 281.51 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1-fluorocyclopropyl)-1-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 90072223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).