4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole

C12H12ClFN2 — CID 66438366

IUPAC4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole
SMILESCCc1c(CCl)cnn1-c1ccccc1F
InChIInChI=1S/C12H12ClFN2/c1-2-11-9(7-13)8-15-16(11)12-6-4-3-5-10(12)14/h3-6,8H,2,7H2,1H3
InChIKeyBZTXUNLHJANFRL-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.31
Rot. Bonds3

About 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole

4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole (PubChem CID 66438366) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole.

Molecular Properties

Compound Name4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole
PubChem CID66438366
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole
SMILESCCc1c(CCl)cnn1-c1ccccc1F
InChIInChI=1S/C12H12ClFN2/c1-2-11-9(7-13)8-15-16(11)12-6-4-3-5-10(12)14/h3-6,8H,2,7H2,1H3
InChIKeyBZTXUNLHJANFRL-UHFFFAOYSA-N
XLogP3.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.31
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-ethyl-1-(2-fluorophenyl)pyrazole?
The IUPAC name of 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole (CID 66438366) is 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole.
What is the SMILES notation for 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole?
The canonical SMILES for 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole is CCc1c(CCl)cnn1-c1ccccc1F.
What is the InChIKey of 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole?
The InChIKey is BZTXUNLHJANFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c1-2-11-9(7-13)8-15-16(11)12-6-4-3-5-10(12)14/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole?
4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole has a molecular weight of 238.69 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-ethyl-1-(2-fluorophenyl)pyrazole is sourced from PubChem (CID 66438366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).