1H-pyrazole-5-carbonyl chloride

C4H3ClN2O — CID 12795646

IUPAC1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1ccn[nH]1
InChIInChI=1S/C4H3ClN2O/c5-4(8)3-1-2-6-7-3/h1-2H,(H,6,7)
InChIKeyZLIZZDCWMOGEGA-UHFFFAOYSA-N
MW130.53 g/mol
LogP0.79
Rot. Bonds1

About 1H-pyrazole-5-carbonyl chloride

1H-pyrazole-5-carbonyl chloride (PubChem CID 12795646) has the molecular formula C4H3ClN2O and a molecular weight of 130.53 g/mol. Its IUPAC name is 1H-pyrazole-5-carbonyl chloride.

Molecular Properties

Compound Name1H-pyrazole-5-carbonyl chloride
PubChem CID12795646
Molecular FormulaC4H3ClN2O
Molecular Weight130.53 g/mol
Exact Mass129.99
IUPAC Name1H-pyrazole-5-carbonyl chloride
SMILESO=C(Cl)c1ccn[nH]1
InChIInChI=1S/C4H3ClN2O/c5-4(8)3-1-2-6-7-3/h1-2H,(H,6,7)
InChIKeyZLIZZDCWMOGEGA-UHFFFAOYSA-N
XLogP0.79
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.53
LogP ≤ 50.79
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 1H-pyrazole-5-carbonyl chloride?
The IUPAC name of 1H-pyrazole-5-carbonyl chloride (CID 12795646) is 1H-pyrazole-5-carbonyl chloride.
What is the SMILES notation for 1H-pyrazole-5-carbonyl chloride?
The canonical SMILES for 1H-pyrazole-5-carbonyl chloride is O=C(Cl)c1ccn[nH]1.
What is the InChIKey of 1H-pyrazole-5-carbonyl chloride?
The InChIKey is ZLIZZDCWMOGEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O/c5-4(8)3-1-2-6-7-3/h1-2H,(H,6,7).
What are the key properties of 1H-pyrazole-5-carbonyl chloride?
1H-pyrazole-5-carbonyl chloride has a molecular weight of 130.53 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-5-carbonyl chloride is sourced from PubChem (CID 12795646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).