4-chloro-5-(trichloromethyl)-1H-pyrazole

C4H2Cl4N2 — CID 18471444

IUPAC4-chloro-5-(trichloromethyl)-1H-pyrazole
SMILESClc1cn[nH]c1C(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl4N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKeyLHYUQEMZKPXJSW-UHFFFAOYSA-N
MW219.89 g/mol
LogP2.89
Rot. Bonds

About 4-chloro-5-(trichloromethyl)-1H-pyrazole

4-chloro-5-(trichloromethyl)-1H-pyrazole (PubChem CID 18471444) has the molecular formula C4H2Cl4N2 and a molecular weight of 219.89 g/mol. Its IUPAC name is 4-chloro-5-(trichloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-5-(trichloromethyl)-1H-pyrazole
PubChem CID18471444
Molecular FormulaC4H2Cl4N2
Molecular Weight219.89 g/mol
Exact Mass217.90
IUPAC Name4-chloro-5-(trichloromethyl)-1H-pyrazole
SMILESClc1cn[nH]c1C(Cl)(Cl)Cl
InChIInChI=1S/C4H2Cl4N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)
InChIKeyLHYUQEMZKPXJSW-UHFFFAOYSA-N
XLogP2.89
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.89
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(trichloromethyl)-1H-pyrazole?
The IUPAC name of 4-chloro-5-(trichloromethyl)-1H-pyrazole (CID 18471444) is 4-chloro-5-(trichloromethyl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-5-(trichloromethyl)-1H-pyrazole?
The canonical SMILES for 4-chloro-5-(trichloromethyl)-1H-pyrazole is Clc1cn[nH]c1C(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-5-(trichloromethyl)-1H-pyrazole?
The InChIKey is LHYUQEMZKPXJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2Cl4N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10).
What are the key properties of 4-chloro-5-(trichloromethyl)-1H-pyrazole?
4-chloro-5-(trichloromethyl)-1H-pyrazole has a molecular weight of 219.89 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(trichloromethyl)-1H-pyrazole is sourced from PubChem (CID 18471444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).