1H-pyrazole-4,5-dicarbonyl chloride

C5H2Cl2N2O2 — CID 45358821

IUPAC1H-pyrazole-4,5-dicarbonyl chloride
SMILESO=C(Cl)c1cn[nH]c1C(=O)Cl
InChIInChI=1S/C5H2Cl2N2O2/c6-4(10)2-1-8-9-3(2)5(7)11/h1H,(H,8,9)
InChIKeyCOEFVLAKIGYGHD-UHFFFAOYSA-N
MW192.99 g/mol
LogP1.17
Rot. Bonds2

About 1H-pyrazole-4,5-dicarbonyl chloride

1H-pyrazole-4,5-dicarbonyl chloride (PubChem CID 45358821) has the molecular formula C5H2Cl2N2O2 and a molecular weight of 192.99 g/mol. Its IUPAC name is 1H-pyrazole-4,5-dicarbonyl chloride.

Molecular Properties

Compound Name1H-pyrazole-4,5-dicarbonyl chloride
PubChem CID45358821
Molecular FormulaC5H2Cl2N2O2
Molecular Weight192.99 g/mol
Exact Mass191.95
IUPAC Name1H-pyrazole-4,5-dicarbonyl chloride
SMILESO=C(Cl)c1cn[nH]c1C(=O)Cl
InChIInChI=1S/C5H2Cl2N2O2/c6-4(10)2-1-8-9-3(2)5(7)11/h1H,(H,8,9)
InChIKeyCOEFVLAKIGYGHD-UHFFFAOYSA-N
XLogP1.17
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.99
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 1H-pyrazole-4,5-dicarbonyl chloride?
The IUPAC name of 1H-pyrazole-4,5-dicarbonyl chloride (CID 45358821) is 1H-pyrazole-4,5-dicarbonyl chloride.
What is the SMILES notation for 1H-pyrazole-4,5-dicarbonyl chloride?
The canonical SMILES for 1H-pyrazole-4,5-dicarbonyl chloride is O=C(Cl)c1cn[nH]c1C(=O)Cl.
What is the InChIKey of 1H-pyrazole-4,5-dicarbonyl chloride?
The InChIKey is COEFVLAKIGYGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2Cl2N2O2/c6-4(10)2-1-8-9-3(2)5(7)11/h1H,(H,8,9).
What are the key properties of 1H-pyrazole-4,5-dicarbonyl chloride?
1H-pyrazole-4,5-dicarbonyl chloride has a molecular weight of 192.99 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrazole-4,5-dicarbonyl chloride is sourced from PubChem (CID 45358821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).