4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole

C10H15ClF2N2 — CID 66439255

IUPAC4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ncc(CCl)c1C(F)F
InChIInChI=1S/C10H15ClF2N2/c1-3-8(4-2)15-9(10(12)13)7(5-11)6-14-15/h6,8,10H,3-5H2,1-2H3
InChIKeyOOKBXVGKJXVZMW-UHFFFAOYSA-N
MW236.69 g/mol
LogP3.92
Rot. Bonds5

About 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole

4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole (PubChem CID 66439255) has the molecular formula C10H15ClF2N2 and a molecular weight of 236.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole
PubChem CID66439255
Molecular FormulaC10H15ClF2N2
Molecular Weight236.69 g/mol
Exact Mass236.09
IUPAC Name4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole
SMILESCCC(CC)n1ncc(CCl)c1C(F)F
InChIInChI=1S/C10H15ClF2N2/c1-3-8(4-2)15-9(10(12)13)7(5-11)6-14-15/h6,8,10H,3-5H2,1-2H3
InChIKeyOOKBXVGKJXVZMW-UHFFFAOYSA-N
XLogP3.92
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 53.92
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)-5-(difluoromethyl)-1-pentan-3-ylpyrazole?
The IUPAC name of 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole (CID 66439255) is 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole?
The canonical SMILES for 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole is CCC(CC)n1ncc(CCl)c1C(F)F.
What is the InChIKey of 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole?
The InChIKey is OOKBXVGKJXVZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF2N2/c1-3-8(4-2)15-9(10(12)13)7(5-11)6-14-15/h6,8,10H,3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole?
4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole has a molecular weight of 236.69 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-(difluoromethyl)-1-pentan-3-ylpyrazole is sourced from PubChem (CID 66439255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).