4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile

C12H8BrF2N3O — CID 116858812

IUPAC4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
SMILESCOc1cc(F)c(-c2c(Br)c(C#N)nn2C)cc1F
InChIInChI=1S/C12H8BrF2N3O/c1-18-12(11(13)9(5-16)17-18)6-3-8(15)10(19-2)4-7(6)14/h3-4H,1-2H3
InChIKeyHWXNXSJFLZPVTN-UHFFFAOYSA-N
MW328.12 g/mol
LogP3.01
Rot. Bonds2

About 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile

4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile (PubChem CID 116858812) has the molecular formula C12H8BrF2N3O and a molecular weight of 328.12 g/mol. Its IUPAC name is 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
PubChem CID116858812
Molecular FormulaC12H8BrF2N3O
Molecular Weight328.12 g/mol
Exact Mass326.98
IUPAC Name4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
SMILESCOc1cc(F)c(-c2c(Br)c(C#N)nn2C)cc1F
InChIInChI=1S/C12H8BrF2N3O/c1-18-12(11(13)9(5-16)17-18)6-3-8(15)10(19-2)4-7(6)14/h3-4H,1-2H3
InChIKeyHWXNXSJFLZPVTN-UHFFFAOYSA-N
XLogP3.01
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.12
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,5-difluoro-4-methoxyphenyl)-1H-imidazole-2-carbonitrile
CID 116879938
4-bromo-3-(2,5-difluoro-4-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 116858219
2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
5-bromo-1-(4-fluoro-3-methoxyphenyl)indazole-3-carbonitrile
CID 163233811
2-(2-bromo-4-fluorophenoxy)-6-(2,5-difluoro-4-methoxyphenyl)benzonitrile
CID 71144893
5-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile
CID 116858619
2-(2,5-difluoro-4-methoxyphenyl)-3-methylbutanenitrile
CID 116964667
2-[2-bromo-4-(2,5-difluoro-4-methoxyphenyl)-1H-imidazol-5-yl]ethanamine
CID 84609274
1-bromo-2,4-difluoro-5-methoxybenzene
CID 68809379
4-bromo-3-(3-fluoro-4-methoxyphenyl)-1-methylpyrazole-5-carboxylic acid
CID 116858402
1-[(3-fluoro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595718

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile (CID 116858812) is 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile is COc1cc(F)c(-c2c(Br)c(C#N)nn2C)cc1F.
What is the InChIKey of 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile?
The InChIKey is HWXNXSJFLZPVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O/c1-18-12(11(13)9(5-16)17-18)6-3-8(15)10(19-2)4-7(6)14/h3-4H,1-2H3.
What are the key properties of 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile?
4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile has a molecular weight of 328.12 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,5-difluoro-4-methoxyphenyl)-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 116858812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).