4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole

C8H12ClFN2 — CID 80694334

IUPAC4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole
SMILESCc1nn(CCF)c(C)c1CCl
InChIInChI=1S/C8H12ClFN2/c1-6-8(5-9)7(2)12(11-6)4-3-10/h3-5H2,1-2H3
InChIKeyJXLBGTDEYIYZSM-UHFFFAOYSA-N
MW190.65 g/mol
LogP2.21
Rot. Bonds3

About 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole

4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole (PubChem CID 80694334) has the molecular formula C8H12ClFN2 and a molecular weight of 190.65 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole
PubChem CID80694334
Molecular FormulaC8H12ClFN2
Molecular Weight190.65 g/mol
Exact Mass190.07
IUPAC Name4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole
SMILESCc1nn(CCF)c(C)c1CCl
InChIInChI=1S/C8H12ClFN2/c1-6-8(5-9)7(2)12(11-6)4-3-10/h3-5H2,1-2H3
InChIKeyJXLBGTDEYIYZSM-UHFFFAOYSA-N
XLogP2.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.65
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5-Tetramethyl-1H-pyrazole
CID 579642
(1,3,5-trimethyl-1H-pyrazol-4-yl)methylamine
CID 2776430
[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine
CID 7022224
(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
CID 16394814
N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)methanamine
CID 579620
(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methylamine
CID 19620896
[(1-Isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
CID 23005637
4-(2-chloroethyl)-1,3,5-trimethyl-1H-pyrazole
CID 23005969
[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]amine dihydrochloride hydrate
CID 50944252
[(3,5-Dimethyl-1-propyl-1H-pyrazol-4-YL)methyl]-amine hydrochloride
CID 54758992
4-(chloromethyl)-1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazole
CID 61058310
2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)acetonitrile
CID 75480775

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole (CID 80694334) is 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole is Cc1nn(CCF)c(C)c1CCl.
What is the InChIKey of 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole?
The InChIKey is JXLBGTDEYIYZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClFN2/c1-6-8(5-9)7(2)12(11-6)4-3-10/h3-5H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole?
4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole has a molecular weight of 190.65 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(2-fluoroethyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 80694334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).