4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole

C13H14ClFN2 — CID 2804835

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3
InChIKeyKOELDLATIIPFFK-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.42
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole

4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole (PubChem CID 2804835) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole
PubChem CID2804835
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole
SMILESCc1nn(C)c(C)c1Cc1c(F)cccc1Cl
InChIInChI=1S/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3
InChIKeyKOELDLATIIPFFK-UHFFFAOYSA-N
XLogP3.42
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole (CID 2804835) is 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole is Cc1nn(C)c(C)c1Cc1c(F)cccc1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole?
The InChIKey is KOELDLATIIPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-8-10(9(2)17(3)16-8)7-11-12(14)5-4-6-13(11)15/h4-6H,7H2,1-3H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole?
4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole has a molecular weight of 252.72 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazole is sourced from PubChem (CID 2804835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).