4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole

C12H16ClF3N2 — CID 58020737

IUPAC4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1nn(CC2CCCCC2)cc1CCl
InChIInChI=1S/C12H16ClF3N2/c13-6-10-8-18(17-11(10)12(14,15)16)7-9-4-2-1-3-5-9/h8-9H,1-7H2
InChIKeyLULUWIVIFWFARM-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.22
Rot. Bonds3

About 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole

4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 58020737) has the molecular formula C12H16ClF3N2 and a molecular weight of 280.72 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole
PubChem CID58020737
Molecular FormulaC12H16ClF3N2
Molecular Weight280.72 g/mol
Exact Mass280.10
IUPAC Name4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1nn(CC2CCCCC2)cc1CCl
InChIInChI=1S/C12H16ClF3N2/c13-6-10-8-18(17-11(10)12(14,15)16)7-9-4-2-1-3-5-9/h8-9H,1-7H2
InChIKeyLULUWIVIFWFARM-UHFFFAOYSA-N
XLogP4.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole (CID 58020737) is 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1nn(CC2CCCCC2)cc1CCl.
What is the InChIKey of 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is LULUWIVIFWFARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2/c13-6-10-8-18(17-11(10)12(14,15)16)7-9-4-2-1-3-5-9/h8-9H,1-7H2.
What are the key properties of 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole?
4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 280.72 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(cyclohexylmethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58020737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).