3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile

C18H12BrF2N3O — CID 67135586

IUPAC3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile
SMILESCc1nn(C)c(Oc2ccc(C#N)cc2Br)c1-c1ccc(F)cc1F
InChIInChI=1S/C18H12BrF2N3O/c1-10-17(13-5-4-12(20)8-15(13)21)18(24(2)23-10)25-16-6-3-11(9-22)7-14(16)19/h3-8H,1-2H3
InChIKeyXIUXHKYVNPGCEP-UHFFFAOYSA-N
MW404.21 g/mol
LogP5.10
Rot. Bonds3

About 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile

3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile (PubChem CID 67135586) has the molecular formula C18H12BrF2N3O and a molecular weight of 404.21 g/mol. Its IUPAC name is 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile
PubChem CID67135586
Molecular FormulaC18H12BrF2N3O
Molecular Weight404.21 g/mol
Exact Mass403.01
IUPAC Name3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile
SMILESCc1nn(C)c(Oc2ccc(C#N)cc2Br)c1-c1ccc(F)cc1F
InChIInChI=1S/C18H12BrF2N3O/c1-10-17(13-5-4-12(20)8-15(13)21)18(24(2)23-10)25-16-6-3-11(9-22)7-14(16)19/h3-8H,1-2H3
InChIKeyXIUXHKYVNPGCEP-UHFFFAOYSA-N
XLogP5.10
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.21
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile?
The IUPAC name of 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile (CID 67135586) is 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile.
What is the SMILES notation for 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile?
The canonical SMILES for 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile is Cc1nn(C)c(Oc2ccc(C#N)cc2Br)c1-c1ccc(F)cc1F.
What is the InChIKey of 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile?
The InChIKey is XIUXHKYVNPGCEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O/c1-10-17(13-5-4-12(20)8-15(13)21)18(24(2)23-10)25-16-6-3-11(9-22)7-14(16)19/h3-8H,1-2H3.
What are the key properties of 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile?
3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile has a molecular weight of 404.21 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[4-(2,4-difluorophenyl)-1,3-dimethylpyrazol-5-yl]oxybenzonitrile is sourced from PubChem (CID 67135586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).