4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole

C12H10F4N2 — CID 71074470

IUPAC4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H10F4N2/c1-7-10(6-18(2)17-7)9-5-8(12(14,15)16)3-4-11(9)13/h3-6H,1-2H3
InChIKeySHAMKLTUHWEQPJ-UHFFFAOYSA-N
MW258.22 g/mol
LogP3.55
Rot. Bonds1

About 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole

4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole (PubChem CID 71074470) has the molecular formula C12H10F4N2 and a molecular weight of 258.22 g/mol. Its IUPAC name is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole
PubChem CID71074470
Molecular FormulaC12H10F4N2
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)cc1-c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C12H10F4N2/c1-7-10(6-18(2)17-7)9-5-8(12(14,15)16)3-4-11(9)13/h3-6H,1-2H3
InChIKeySHAMKLTUHWEQPJ-UHFFFAOYSA-N
XLogP3.55
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole (CID 71074470) is 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole is Cc1nn(C)cc1-c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole?
The InChIKey is SHAMKLTUHWEQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2/c1-7-10(6-18(2)17-7)9-5-8(12(14,15)16)3-4-11(9)13/h3-6H,1-2H3.
What are the key properties of 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole?
4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole has a molecular weight of 258.22 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 71074470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).