1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole

C17H13F3N2O — CID 11771513

IUPAC1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C17H13F3N2O/c1-23-17-5-3-12(9-15(17)20)16-6-7-21-22(16)10-11-2-4-13(18)14(19)8-11/h2-9H,10H2,1H3
InChIKeyIUMZSLZTXNBJIY-UHFFFAOYSA-N
MW318.30 g/mol
LogP4.02
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole

1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole (PubChem CID 11771513) has the molecular formula C17H13F3N2O and a molecular weight of 318.30 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole
PubChem CID11771513
Molecular FormulaC17H13F3N2O
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1F
InChIInChI=1S/C17H13F3N2O/c1-23-17-5-3-12(9-15(17)20)16-6-7-21-22(16)10-11-2-4-13(18)14(19)8-11/h2-9H,10H2,1H3
InChIKeyIUMZSLZTXNBJIY-UHFFFAOYSA-N
XLogP4.02
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole (CID 11771513) is 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole is COc1ccc(-c2ccnn2Cc2ccc(F)c(F)c2)cc1F.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole?
The InChIKey is IUMZSLZTXNBJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O/c1-23-17-5-3-12(9-15(17)20)16-6-7-21-22(16)10-11-2-4-13(18)14(19)8-11/h2-9H,10H2,1H3.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole?
1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole has a molecular weight of 318.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-5-(3-fluoro-4-methoxyphenyl)pyrazole is sourced from PubChem (CID 11771513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).