pyrazole-1-carbonyl chloride

C4H3ClN2O — CID 12921068

IUPACpyrazole-1-carbonyl chloride
SMILESO=C(Cl)n1cccn1
InChIInChI=1S/C4H3ClN2O/c5-4(8)7-3-1-2-6-7/h1-3H
InChIKeyNJXRORHHSPMXRO-UHFFFAOYSA-N
MW130.53 g/mol
LogP1.09
Rot. Bonds

About pyrazole-1-carbonyl chloride

pyrazole-1-carbonyl chloride (PubChem CID 12921068) has the molecular formula C4H3ClN2O and a molecular weight of 130.53 g/mol. Its IUPAC name is pyrazole-1-carbonyl chloride.

Molecular Properties

Compound Namepyrazole-1-carbonyl chloride
PubChem CID12921068
Molecular FormulaC4H3ClN2O
Molecular Weight130.53 g/mol
Exact Mass129.99
IUPAC Namepyrazole-1-carbonyl chloride
SMILESO=C(Cl)n1cccn1
InChIInChI=1S/C4H3ClN2O/c5-4(8)7-3-1-2-6-7/h1-3H
InChIKeyNJXRORHHSPMXRO-UHFFFAOYSA-N
XLogP1.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.53
LogP ≤ 51.09
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 pyrazole-1-carbonyl chloride?
The IUPAC name of pyrazole-1-carbonyl chloride (CID 12921068) is pyrazole-1-carbonyl chloride.
What is the SMILES notation for pyrazole-1-carbonyl chloride?
The canonical SMILES for pyrazole-1-carbonyl chloride is O=C(Cl)n1cccn1.
What is the InChIKey of pyrazole-1-carbonyl chloride?
The InChIKey is NJXRORHHSPMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3ClN2O/c5-4(8)7-3-1-2-6-7/h1-3H.
What are the key properties of pyrazole-1-carbonyl chloride?
pyrazole-1-carbonyl chloride has a molecular weight of 130.53 g/mol, XLogP of 1.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazole-1-carbonyl chloride is sourced from PubChem (CID 12921068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).