5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole

C7H9Cl3N2 — CID 10900368

IUPAC5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole
SMILESCC(C)c1cc(C(Cl)(Cl)Cl)n[nH]1
InChIInChI=1S/C7H9Cl3N2/c1-4(2)5-3-6(12-11-5)7(8,9)10/h3-4H,1-2H3,(H,11,12)
InChIKeyHHPAWXPTKIVHPV-UHFFFAOYSA-N
MW227.52 g/mol
LogP3.36
Rot. Bonds1

About 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole

5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole (PubChem CID 10900368) has the molecular formula C7H9Cl3N2 and a molecular weight of 227.52 g/mol. Its IUPAC name is 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole
PubChem CID10900368
Molecular FormulaC7H9Cl3N2
Molecular Weight227.52 g/mol
Exact Mass225.98
IUPAC Name5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole
SMILESCC(C)c1cc(C(Cl)(Cl)Cl)n[nH]1
InChIInChI=1S/C7H9Cl3N2/c1-4(2)5-3-6(12-11-5)7(8,9)10/h3-4H,1-2H3,(H,11,12)
InChIKeyHHPAWXPTKIVHPV-UHFFFAOYSA-N
XLogP3.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.52
LogP ≤ 53.36
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-propan-2-yl-3-(trichloromethyl)-1H-pyrazole?
The IUPAC name of 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole (CID 10900368) is 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole.
What is the SMILES notation for 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole?
The canonical SMILES for 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole is CC(C)c1cc(C(Cl)(Cl)Cl)n[nH]1.
What is the InChIKey of 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole?
The InChIKey is HHPAWXPTKIVHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9Cl3N2/c1-4(2)5-3-6(12-11-5)7(8,9)10/h3-4H,1-2H3,(H,11,12).
What are the key properties of 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole?
5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole has a molecular weight of 227.52 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-(trichloromethyl)-1H-pyrazole is sourced from PubChem (CID 10900368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).