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

C18H11BrF3N3O — CID 66611917

IUPAC4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile
SMILESCc1nn(C)c(Oc2c(F)cc(C#N)cc2F)c1-c1ccc(F)cc1Br
InChIInChI=1S/C18H11BrF3N3O/c1-9-16(12-4-3-11(20)7-13(12)19)18(25(2)24-9)26-17-14(21)5-10(8-23)6-15(17)22/h3-7H,1-2H3
InChIKeyWXHDEWKACNCFQQ-UHFFFAOYSA-N
MW422.20 g/mol
LogP5.24
Rot. Bonds3

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

4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile (PubChem CID 66611917) has the molecular formula C18H11BrF3N3O and a molecular weight of 422.20 g/mol. Its IUPAC name is 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile
PubChem CID66611917
Molecular FormulaC18H11BrF3N3O
Molecular Weight422.20 g/mol
Exact Mass421.00
IUPAC Name4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile
SMILESCc1nn(C)c(Oc2c(F)cc(C#N)cc2F)c1-c1ccc(F)cc1Br
InChIInChI=1S/C18H11BrF3N3O/c1-9-16(12-4-3-11(20)7-13(12)19)18(25(2)24-9)26-17-14(21)5-10(8-23)6-15(17)22/h3-7H,1-2H3
InChIKeyWXHDEWKACNCFQQ-UHFFFAOYSA-N
XLogP5.24
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.20
LogP ≤ 55.24
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-3,5-difluorobenzonitrile?
The IUPAC name of 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile (CID 66611917) is 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile is Cc1nn(C)c(Oc2c(F)cc(C#N)cc2F)c1-c1ccc(F)cc1Br.
What is the InChIKey of 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile?
The InChIKey is WXHDEWKACNCFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3N3O/c1-9-16(12-4-3-11(20)7-13(12)19)18(25(2)24-9)26-17-14(21)5-10(8-23)6-15(17)22/h3-7H,1-2H3.
What are the key properties of 4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile?
4-[4-(2-bromo-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]oxy-3,5-difluorobenzonitrile has a molecular weight of 422.20 g/mol, XLogP of 5.24, 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-3,5-difluorobenzonitrile is sourced from PubChem (CID 66611917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).