3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole

C18H15F3N2 — CID 169097269

IUPAC3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole
SMILESCc1ccc(C)c(-n2nc(C(F)F)c(-c3ccccc3)c2F)c1
InChIInChI=1S/C18H15F3N2/c1-11-8-9-12(2)14(10-11)23-18(21)15(16(22-23)17(19)20)13-6-4-3-5-7-13/h3-10,17H,1-2H3
InChIKeyAMAUCBJQSZMXHM-UHFFFAOYSA-N
MW316.33 g/mol
LogP5.23
Rot. Bonds3

About 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole

3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole (PubChem CID 169097269) has the molecular formula C18H15F3N2 and a molecular weight of 316.33 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole
PubChem CID169097269
Molecular FormulaC18H15F3N2
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole
SMILESCc1ccc(C)c(-n2nc(C(F)F)c(-c3ccccc3)c2F)c1
InChIInChI=1S/C18H15F3N2/c1-11-8-9-12(2)14(10-11)23-18(21)15(16(22-23)17(19)20)13-6-4-3-5-7-13/h3-10,17H,1-2H3
InChIKeyAMAUCBJQSZMXHM-UHFFFAOYSA-N
XLogP5.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.33
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole?
The IUPAC name of 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole (CID 169097269) is 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole.
What is the SMILES notation for 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole?
The canonical SMILES for 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole is Cc1ccc(C)c(-n2nc(C(F)F)c(-c3ccccc3)c2F)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole?
The InChIKey is AMAUCBJQSZMXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2/c1-11-8-9-12(2)14(10-11)23-18(21)15(16(22-23)17(19)20)13-6-4-3-5-7-13/h3-10,17H,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole?
3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole has a molecular weight of 316.33 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-(2,5-dimethylphenyl)-5-fluoro-4-phenylpyrazole is sourced from PubChem (CID 169097269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).