1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole

C18H15F3N2O — CID 56978791

IUPAC1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cnn(Cc3ccccc3)c2C(F)F)cc1F
InChIInChI=1S/C18H15F3N2O/c1-24-16-8-7-13(9-15(16)19)14-10-22-23(17(14)18(20)21)11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
InChIKeyLXWWRDSIUUKYOT-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.68
Rot. Bonds5

About 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole

1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole (PubChem CID 56978791) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole
PubChem CID56978791
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cnn(Cc3ccccc3)c2C(F)F)cc1F
InChIInChI=1S/C18H15F3N2O/c1-24-16-8-7-13(9-15(16)19)14-10-22-23(17(14)18(20)21)11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
InChIKeyLXWWRDSIUUKYOT-UHFFFAOYSA-N
XLogP4.68
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole?
The IUPAC name of 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole (CID 56978791) is 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole?
The canonical SMILES for 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole is COc1ccc(-c2cnn(Cc3ccccc3)c2C(F)F)cc1F.
What is the InChIKey of 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole?
The InChIKey is LXWWRDSIUUKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-24-16-8-7-13(9-15(16)19)14-10-22-23(17(14)18(20)21)11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3.
What are the key properties of 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole?
1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole has a molecular weight of 332.33 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(difluoromethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazole is sourced from PubChem (CID 56978791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).