4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride

C7H8BrClN2O — CID 2799300

IUPAC4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride
SMILESCCn1nc(C)c(Br)c1C(=O)Cl
InChIInChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
InChIKeyPRIQRBJWODQUPD-UHFFFAOYSA-N
MW251.51 g/mol
LogP2.35
Rot. Bonds2

About 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride

4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride (PubChem CID 2799300) has the molecular formula C7H8BrClN2O and a molecular weight of 251.51 g/mol. Its IUPAC name is 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride
PubChem CID2799300
Molecular FormulaC7H8BrClN2O
Molecular Weight251.51 g/mol
Exact Mass249.95
IUPAC Name4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride
SMILESCCn1nc(C)c(Br)c1C(=O)Cl
InChIInChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3
InChIKeyPRIQRBJWODQUPD-UHFFFAOYSA-N
XLogP2.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.51
LogP ≤ 52.35
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-ethyl-3-methylpyrazole-5-carbonyl chloride?
The IUPAC name of 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride (CID 2799300) is 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
The canonical SMILES for 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride is CCn1nc(C)c(Br)c1C(=O)Cl.
What is the InChIKey of 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
The InChIKey is PRIQRBJWODQUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrClN2O/c1-3-11-6(7(9)12)5(8)4(2)10-11/h3H2,1-2H3.
What are the key properties of 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride?
4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride has a molecular weight of 251.51 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-3-methylpyrazole-5-carbonyl chloride is sourced from PubChem (CID 2799300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).