5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole

C20H18F2N2O — CID 44626356

IUPAC5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
SMILESCOc1ccc(Cn2nc(C)cc2/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C20H18F2N2O/c1-14-12-16(8-11-18-19(21)4-3-5-20(18)22)24(23-14)13-15-6-9-17(25-2)10-7-15/h3-12H,13H2,1-2H3/b11-8+
InChIKeyPNSDDCHNJSJNKV-DHZHZOJOSA-N
MW340.37 g/mol
LogP4.70
Rot. Bonds5

About 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole

5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole (PubChem CID 44626356) has the molecular formula C20H18F2N2O and a molecular weight of 340.37 g/mol. Its IUPAC name is 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole.

Molecular Properties

Compound Name5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
PubChem CID44626356
Molecular FormulaC20H18F2N2O
Molecular Weight340.37 g/mol
Exact Mass340.14
IUPAC Name5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
SMILESCOc1ccc(Cn2nc(C)cc2/C=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C20H18F2N2O/c1-14-12-16(8-11-18-19(21)4-3-5-20(18)22)24(23-14)13-15-6-9-17(25-2)10-7-15/h3-12H,13H2,1-2H3/b11-8+
InChIKeyPNSDDCHNJSJNKV-DHZHZOJOSA-N
XLogP4.70
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
The IUPAC name of 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole (CID 44626356) is 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole.
What is the SMILES notation for 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
The canonical SMILES for 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole is COc1ccc(Cn2nc(C)cc2/C=C/c2c(F)cccc2F)cc1.
What is the InChIKey of 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
The InChIKey is PNSDDCHNJSJNKV-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H18F2N2O/c1-14-12-16(8-11-18-19(21)4-3-5-20(18)22)24(23-14)13-15-6-9-17(25-2)10-7-15/h3-12H,13H2,1-2H3/b11-8+.
What are the key properties of 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole?
5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole has a molecular weight of 340.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(2,6-difluorophenyl)ethenyl]-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole is sourced from PubChem (CID 44626356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).