4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole

C9H14ClFN2 — CID 81114168

IUPAC4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole
SMILESCc1nn(CCCF)c(C)c1CCl
InChIInChI=1S/C9H14ClFN2/c1-7-9(6-10)8(2)13(12-7)5-3-4-11/h3-6H2,1-2H3
InChIKeyZDJRVWAIKPHAME-UHFFFAOYSA-N
MW204.68 g/mol
LogP2.60
Rot. Bonds4

About 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole

4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole (PubChem CID 81114168) has the molecular formula C9H14ClFN2 and a molecular weight of 204.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole
PubChem CID81114168
Molecular FormulaC9H14ClFN2
Molecular Weight204.68 g/mol
Exact Mass204.08
IUPAC Name4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole
SMILESCc1nn(CCCF)c(C)c1CCl
InChIInChI=1S/C9H14ClFN2/c1-7-9(6-10)8(2)13(12-7)5-3-4-11/h3-6H2,1-2H3
InChIKeyZDJRVWAIKPHAME-UHFFFAOYSA-N
XLogP2.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.68
LogP ≤ 52.60
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-(3-fluoropropyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole (CID 81114168) is 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole is Cc1nn(CCCF)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole?
The InChIKey is ZDJRVWAIKPHAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClFN2/c1-7-9(6-10)8(2)13(12-7)5-3-4-11/h3-6H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole?
4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole has a molecular weight of 204.68 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(3-fluoropropyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 81114168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).