4-bromo-1H-pyrazole-5-carbonyl chloride

C4H2BrClN2O — CID 19619576

IUPAC4-bromo-1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1[nH]ncc1Br
InChIInChI=1S/C4H2BrClN2O/c5-2-1-7-8-3(2)4(6)9/h1H,(H,7,8)
InChIKeyRQMMGBLUQICLPX-UHFFFAOYSA-N
MW209.43 g/mol
LogP1.55
Rot. Bonds1

About 4-bromo-1H-pyrazole-5-carbonyl chloride

4-bromo-1H-pyrazole-5-carbonyl chloride (PubChem CID 19619576) has the molecular formula C4H2BrClN2O and a molecular weight of 209.43 g/mol. Its IUPAC name is 4-bromo-1H-pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name4-bromo-1H-pyrazole-5-carbonyl chloride
PubChem CID19619576
Molecular FormulaC4H2BrClN2O
Molecular Weight209.43 g/mol
Exact Mass207.90
IUPAC Name4-bromo-1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1[nH]ncc1Br
InChIInChI=1S/C4H2BrClN2O/c5-2-1-7-8-3(2)4(6)9/h1H,(H,7,8)
InChIKeyRQMMGBLUQICLPX-UHFFFAOYSA-N
XLogP1.55
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.43
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1H-pyrazole-5-carbonyl chloride?
The IUPAC name of 4-bromo-1H-pyrazole-5-carbonyl chloride (CID 19619576) is 4-bromo-1H-pyrazole-5-carbonyl chloride.
What is the SMILES notation for 4-bromo-1H-pyrazole-5-carbonyl chloride?
The canonical SMILES for 4-bromo-1H-pyrazole-5-carbonyl chloride is O=C(Cl)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-1H-pyrazole-5-carbonyl chloride?
The InChIKey is RQMMGBLUQICLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrClN2O/c5-2-1-7-8-3(2)4(6)9/h1H,(H,7,8).
What are the key properties of 4-bromo-1H-pyrazole-5-carbonyl chloride?
4-bromo-1H-pyrazole-5-carbonyl chloride has a molecular weight of 209.43 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1H-pyrazole-5-carbonyl chloride is sourced from PubChem (CID 19619576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).