4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole

C10H14ClF3N2 — CID 66438825

IUPAC4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole
SMILESCCC(CC)n1ncc(CCl)c1C(F)(F)F
InChIInChI=1S/C10H14ClF3N2/c1-3-8(4-2)16-9(10(12,13)14)7(5-11)6-15-16/h6,8H,3-5H2,1-2H3
InChIKeyUUWKMYMXOQWDJN-UHFFFAOYSA-N
MW254.68 g/mol
LogP4.00
Rot. Bonds4

About 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole

4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole (PubChem CID 66438825) has the molecular formula C10H14ClF3N2 and a molecular weight of 254.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole
PubChem CID66438825
Molecular FormulaC10H14ClF3N2
Molecular Weight254.68 g/mol
Exact Mass254.08
IUPAC Name4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole
SMILESCCC(CC)n1ncc(CCl)c1C(F)(F)F
InChIInChI=1S/C10H14ClF3N2/c1-3-8(4-2)16-9(10(12,13)14)7(5-11)6-15-16/h6,8H,3-5H2,1-2H3
InChIKeyUUWKMYMXOQWDJN-UHFFFAOYSA-N
XLogP4.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 54.00
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-pentan-3-yl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole (CID 66438825) is 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole is CCC(CC)n1ncc(CCl)c1C(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole?
The InChIKey is UUWKMYMXOQWDJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2/c1-3-8(4-2)16-9(10(12,13)14)7(5-11)6-15-16/h6,8H,3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole?
4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole has a molecular weight of 254.68 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-pentan-3-yl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 66438825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).