5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

C12H9BrFN3O — CID 65203356

IUPAC5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2ccc(Br)c(F)c2)c1C#N
InChIInChI=1S/C12H9BrFN3O/c1-7-9(6-15)12(17(2)16-7)18-8-3-4-10(13)11(14)5-8/h3-5H,1-2H3
InChIKeyYVGSSFGMNMFYGY-UHFFFAOYSA-N
MW310.13 g/mol
LogP3.29
Rot. Bonds2

About 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 65203356) has the molecular formula C12H9BrFN3O and a molecular weight of 310.13 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID65203356
Molecular FormulaC12H9BrFN3O
Molecular Weight310.13 g/mol
Exact Mass308.99
IUPAC Name5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(Oc2ccc(Br)c(F)c2)c1C#N
InChIInChI=1S/C12H9BrFN3O/c1-7-9(6-15)12(17(2)16-7)18-8-3-4-10(13)11(14)5-8/h3-5H,1-2H3
InChIKeyYVGSSFGMNMFYGY-UHFFFAOYSA-N
XLogP3.29
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-2-fluorobenzoic acid
CID 107677424
1-[5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65201509
5-(2-bromo-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758358
5-(4-amino-2-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 63758546
5-(4-bromo-3-fluoroanilino)-1,3-dimethylpyrazole-4-carbonitrile
CID 65435761
5-(3-ethoxyphenoxy)-1,3-dimethylpyrazole-4-carbonitrile
CID 55243676
1,3-dimethyl-5-(3-propan-2-ylphenoxy)pyrazole-4-carbonitrile
CID 63750659
5-[3-(aminomethyl)phenoxy]-1,3-dimethylpyrazole-4-carbonitrile
CID 106485851
2-(4-cyano-1,3-dimethylpyrazol-5-yl)oxy-5-methoxybenzoic acid
CID 63758742
5-(4-bromo-3-fluorophenoxy)-3-ethyl-1-methylpyrazol-4-amine
CID 66016663
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carbonitrile
CID 63753195
4-(bromomethyl)-5-(3,4-difluorophenoxy)-1,3-dimethylpyrazole
CID 107087762

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 65203356) is 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(Oc2ccc(Br)c(F)c2)c1C#N.
What is the InChIKey of 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is YVGSSFGMNMFYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O/c1-7-9(6-15)12(17(2)16-7)18-8-3-4-10(13)11(14)5-8/h3-5H,1-2H3.
What are the key properties of 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 310.13 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 65203356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).