3-tert-butyl-5-(trichloromethyl)-1H-pyrazole

C8H11Cl3N2 — CID 11791345

IUPAC3-tert-butyl-5-(trichloromethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(C(Cl)(Cl)Cl)[nH]n1
InChIInChI=1S/C8H11Cl3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13)
InChIKeyLBMUVBMPZSFKSM-UHFFFAOYSA-N
MW241.55 g/mol
LogP3.53
Rot. Bonds

About 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole

3-tert-butyl-5-(trichloromethyl)-1H-pyrazole (PubChem CID 11791345) has the molecular formula C8H11Cl3N2 and a molecular weight of 241.55 g/mol. Its IUPAC name is 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-tert-butyl-5-(trichloromethyl)-1H-pyrazole
PubChem CID11791345
Molecular FormulaC8H11Cl3N2
Molecular Weight241.55 g/mol
Exact Mass240.00
IUPAC Name3-tert-butyl-5-(trichloromethyl)-1H-pyrazole
SMILESCC(C)(C)c1cc(C(Cl)(Cl)Cl)[nH]n1
InChIInChI=1S/C8H11Cl3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13)
InChIKeyLBMUVBMPZSFKSM-UHFFFAOYSA-N
XLogP3.53
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole?
The IUPAC name of 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole (CID 11791345) is 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole.
What is the SMILES notation for 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole?
The canonical SMILES for 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole is CC(C)(C)c1cc(C(Cl)(Cl)Cl)[nH]n1.
What is the InChIKey of 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole?
The InChIKey is LBMUVBMPZSFKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl3N2/c1-7(2,3)5-4-6(13-12-5)8(9,10)11/h4H,1-3H3,(H,12,13).
What are the key properties of 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole?
3-tert-butyl-5-(trichloromethyl)-1H-pyrazole has a molecular weight of 241.55 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(trichloromethyl)-1H-pyrazole is sourced from PubChem (CID 11791345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).