5-chloro-1H-pyrazole-3-carbonyl chloride

C4H2Cl2N2O — CID 141077899

IUPAC5-chloro-1H-pyrazole-3-carbonyl chloride
SMILESO=C(Cl)c1cc(Cl)[nH]n1
InChIInChI=1S/C4H2Cl2N2O/c5-3-1-2(4(6)9)7-8-3/h1H,(H,7,8)
InChIKeySSWVFMSOKRXUJO-UHFFFAOYSA-N
MW164.98 g/mol
LogP1.44
Rot. Bonds1

About 5-chloro-1H-pyrazole-3-carbonyl chloride

5-chloro-1H-pyrazole-3-carbonyl chloride (PubChem CID 141077899) has the molecular formula C4H2Cl2N2O and a molecular weight of 164.98 g/mol. Its IUPAC name is 5-chloro-1H-pyrazole-3-carbonyl chloride.

Molecular Properties

Compound Name5-chloro-1H-pyrazole-3-carbonyl chloride
PubChem CID141077899
Molecular FormulaC4H2Cl2N2O
Molecular Weight164.98 g/mol
Exact Mass163.95
IUPAC Name5-chloro-1H-pyrazole-3-carbonyl chloride
SMILESO=C(Cl)c1cc(Cl)[nH]n1
InChIInChI=1S/C4H2Cl2N2O/c5-3-1-2(4(6)9)7-8-3/h1H,(H,7,8)
InChIKeySSWVFMSOKRXUJO-UHFFFAOYSA-N
XLogP1.44
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.98
LogP ≤ 51.44
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 5-chloro-1H-pyrazole-3-carbonyl chloride?
The IUPAC name of 5-chloro-1H-pyrazole-3-carbonyl chloride (CID 141077899) is 5-chloro-1H-pyrazole-3-carbonyl chloride.
What is the SMILES notation for 5-chloro-1H-pyrazole-3-carbonyl chloride?
The canonical SMILES for 5-chloro-1H-pyrazole-3-carbonyl chloride is O=C(Cl)c1cc(Cl)[nH]n1.
What is the InChIKey of 5-chloro-1H-pyrazole-3-carbonyl chloride?
The InChIKey is SSWVFMSOKRXUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl2N2O/c5-3-1-2(4(6)9)7-8-3/h1H,(H,7,8).
What are the key properties of 5-chloro-1H-pyrazole-3-carbonyl chloride?
5-chloro-1H-pyrazole-3-carbonyl chloride has a molecular weight of 164.98 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1H-pyrazole-3-carbonyl chloride is sourced from PubChem (CID 141077899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).