3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole

C5H5ClF2N2 — CID 142732146

IUPAC3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole
SMILESCn1nc(C(F)Cl)cc1F
InChIInChI=1S/C5H5ClF2N2/c1-10-4(7)2-3(9-10)5(6)8/h2,5H,1H3
InChIKeyDRAHWKYFJLNJHZ-UHFFFAOYSA-N
MW166.56 g/mol
LogP1.77
Rot. Bonds1

About 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole

3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole (PubChem CID 142732146) has the molecular formula C5H5ClF2N2 and a molecular weight of 166.56 g/mol. Its IUPAC name is 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole.

Molecular Properties

Compound Name3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole
PubChem CID142732146
Molecular FormulaC5H5ClF2N2
Molecular Weight166.56 g/mol
Exact Mass166.01
IUPAC Name3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole
SMILESCn1nc(C(F)Cl)cc1F
InChIInChI=1S/C5H5ClF2N2/c1-10-4(7)2-3(9-10)5(6)8/h2,5H,1H3
InChIKeyDRAHWKYFJLNJHZ-UHFFFAOYSA-N
XLogP1.77
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.56
LogP ≤ 51.77
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 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole?
The IUPAC name of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole (CID 142732146) is 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole.
What is the SMILES notation for 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole?
The canonical SMILES for 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole is Cn1nc(C(F)Cl)cc1F.
What is the InChIKey of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole?
The InChIKey is DRAHWKYFJLNJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClF2N2/c1-10-4(7)2-3(9-10)5(6)8/h2,5H,1H3.
What are the key properties of 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole?
3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole has a molecular weight of 166.56 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(fluoro)methyl]-5-fluoro-1-methylpyrazole is sourced from PubChem (CID 142732146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).