5-(trichloromethyl)-1H-pyrazole

C4H3Cl3N2 — CID 12024924

IUPAC5-(trichloromethyl)-1H-pyrazole
SMILESClC(Cl)(Cl)c1ccn[nH]1
InChIInChI=1S/C4H3Cl3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyRYXCIYSHLFTVSM-UHFFFAOYSA-N
MW185.44 g/mol
LogP2.24
Rot. Bonds

About 5-(trichloromethyl)-1H-pyrazole

5-(trichloromethyl)-1H-pyrazole (PubChem CID 12024924) has the molecular formula C4H3Cl3N2 and a molecular weight of 185.44 g/mol. Its IUPAC name is 5-(trichloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-(trichloromethyl)-1H-pyrazole
PubChem CID12024924
Molecular FormulaC4H3Cl3N2
Molecular Weight185.44 g/mol
Exact Mass183.94
IUPAC Name5-(trichloromethyl)-1H-pyrazole
SMILESClC(Cl)(Cl)c1ccn[nH]1
InChIInChI=1S/C4H3Cl3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9)
InChIKeyRYXCIYSHLFTVSM-UHFFFAOYSA-N
XLogP2.24
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.44
LogP ≤ 52.24
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 5-(trichloromethyl)-1H-pyrazole?
The IUPAC name of 5-(trichloromethyl)-1H-pyrazole (CID 12024924) is 5-(trichloromethyl)-1H-pyrazole.
What is the SMILES notation for 5-(trichloromethyl)-1H-pyrazole?
The canonical SMILES for 5-(trichloromethyl)-1H-pyrazole is ClC(Cl)(Cl)c1ccn[nH]1.
What is the InChIKey of 5-(trichloromethyl)-1H-pyrazole?
The InChIKey is RYXCIYSHLFTVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3Cl3N2/c5-4(6,7)3-1-2-8-9-3/h1-2H,(H,8,9).
What are the key properties of 5-(trichloromethyl)-1H-pyrazole?
5-(trichloromethyl)-1H-pyrazole has a molecular weight of 185.44 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trichloromethyl)-1H-pyrazole is sourced from PubChem (CID 12024924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).