4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile

C18H12BrF2N3O — CID 66612581

IUPAC4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile
SMILESCc1nn(C)c(Oc2ccc(C#N)cc2F)c1-c1ccc(F)cc1Br
InChIInChI=1S/C18H12BrF2N3O/c1-10-17(13-5-4-12(20)8-14(13)19)18(24(2)23-10)25-16-6-3-11(9-22)7-15(16)21/h3-8H,1-2H3
InChIKeyVDBLUBUZHAZTHA-UHFFFAOYSA-N
MW404.21 g/mol
LogP5.10
Rot. Bonds3

About 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile

4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile (PubChem CID 66612581) has the molecular formula C18H12BrF2N3O and a molecular weight of 404.21 g/mol. Its IUPAC name is 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile
PubChem CID66612581
Molecular FormulaC18H12BrF2N3O
Molecular Weight404.21 g/mol
Exact Mass403.01
IUPAC Name4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile
SMILESCc1nn(C)c(Oc2ccc(C#N)cc2F)c1-c1ccc(F)cc1Br
InChIInChI=1S/C18H12BrF2N3O/c1-10-17(13-5-4-12(20)8-14(13)19)18(24(2)23-10)25-16-6-3-11(9-22)7-15(16)21/h3-8H,1-2H3
InChIKeyVDBLUBUZHAZTHA-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 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile?
The IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile (CID 66612581) is 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile is Cc1nn(C)c(Oc2ccc(C#N)cc2F)c1-c1ccc(F)cc1Br.
What is the InChIKey of 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile?
The InChIKey is VDBLUBUZHAZTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF2N3O/c1-10-17(13-5-4-12(20)8-14(13)19)18(24(2)23-10)25-16-6-3-11(9-22)7-15(16)21/h3-8H,1-2H3.
What are the key properties of 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile?
4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile 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 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3-fluorobenzonitrile is sourced from PubChem (CID 66612581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).