4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole

C5H4ClF3N2 — CID 66436831

IUPAC4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]ncc1CCl
InChIInChI=1S/C5H4ClF3N2/c6-1-3-2-10-11-4(3)5(7,8)9/h2H,1H2,(H,10,11)
InChIKeyAGBBKAQHIOKOFJ-UHFFFAOYSA-N
MW184.55 g/mol
LogP2.17
Rot. Bonds1

About 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole

4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 66436831) has the molecular formula C5H4ClF3N2 and a molecular weight of 184.55 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID66436831
Molecular FormulaC5H4ClF3N2
Molecular Weight184.55 g/mol
Exact Mass184.00
IUPAC Name4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESFC(F)(F)c1[nH]ncc1CCl
InChIInChI=1S/C5H4ClF3N2/c6-1-3-2-10-11-4(3)5(7,8)9/h2H,1H2,(H,10,11)
InChIKeyAGBBKAQHIOKOFJ-UHFFFAOYSA-N
XLogP2.17
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole (CID 66436831) is 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole is FC(F)(F)c1[nH]ncc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is AGBBKAQHIOKOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2/c6-1-3-2-10-11-4(3)5(7,8)9/h2H,1H2,(H,10,11).
What are the key properties of 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole?
4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 184.55 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 66436831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).