3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile

C24H15BrF3N3O — CID 24885257

IUPAC3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2c(Br)ccc(Cn3nccc3-c3ccccc3)c2F)cc(C(F)F)c1
InChIInChI=1S/C24H15BrF3N3O/c25-20-7-6-17(14-31-21(8-9-30-31)16-4-2-1-3-5-16)22(26)23(20)32-19-11-15(13-29)10-18(12-19)24(27)28/h1-12,24H,14H2
InChIKeyNLVMKODUYDIUII-UHFFFAOYSA-N
MW498.30 g/mol
LogP7.10
Rot. Bonds6

About 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile

3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile (PubChem CID 24885257) has the molecular formula C24H15BrF3N3O and a molecular weight of 498.30 g/mol. Its IUPAC name is 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
PubChem CID24885257
Molecular FormulaC24H15BrF3N3O
Molecular Weight498.30 g/mol
Exact Mass497.04
IUPAC Name3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2c(Br)ccc(Cn3nccc3-c3ccccc3)c2F)cc(C(F)F)c1
InChIInChI=1S/C24H15BrF3N3O/c25-20-7-6-17(14-31-21(8-9-30-31)16-4-2-1-3-5-16)22(26)23(20)32-19-11-15(13-29)10-18(12-19)24(27)28/h1-12,24H,14H2
InChIKeyNLVMKODUYDIUII-UHFFFAOYSA-N
XLogP7.10
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.30
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
The IUPAC name of 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile (CID 24885257) is 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile.
What is the SMILES notation for 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
The canonical SMILES for 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile is N#Cc1cc(Oc2c(Br)ccc(Cn3nccc3-c3ccccc3)c2F)cc(C(F)F)c1.
What is the InChIKey of 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
The InChIKey is NLVMKODUYDIUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrF3N3O/c25-20-7-6-17(14-31-21(8-9-30-31)16-4-2-1-3-5-16)22(26)23(20)32-19-11-15(13-29)10-18(12-19)24(27)28/h1-12,24H,14H2.
What are the key properties of 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile?
3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile has a molecular weight of 498.30 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-bromo-2-fluoro-3-[(5-phenylpyrazol-1-yl)methyl]phenoxy]-5-(difluoromethyl)benzonitrile is sourced from PubChem (CID 24885257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).