3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile

C12H7BrF3N3O — CID 156803661

IUPAC3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
SMILESCn1nc(-c2cc(C#N)cc(Br)c2O)cc1C(F)(F)F
InChIInChI=1S/C12H7BrF3N3O/c1-19-10(12(14,15)16)4-9(18-19)7-2-6(5-17)3-8(13)11(7)20/h2-4,20H,1H3
InChIKeyWSVIJBPDDXZYBY-UHFFFAOYSA-N
MW346.11 g/mol
LogP3.45
Rot. Bonds1

About 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile

3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile (PubChem CID 156803661) has the molecular formula C12H7BrF3N3O and a molecular weight of 346.11 g/mol. Its IUPAC name is 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
PubChem CID156803661
Molecular FormulaC12H7BrF3N3O
Molecular Weight346.11 g/mol
Exact Mass344.97
IUPAC Name3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
SMILESCn1nc(-c2cc(C#N)cc(Br)c2O)cc1C(F)(F)F
InChIInChI=1S/C12H7BrF3N3O/c1-19-10(12(14,15)16)4-9(18-19)7-2-6(5-17)3-8(13)11(7)20/h2-4,20H,1H3
InChIKeyWSVIJBPDDXZYBY-UHFFFAOYSA-N
XLogP3.45
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-Bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-5-fluoro-2-hydroxybenzonitrile
CID 18539807
2-methyl-4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yl)-phenol
CID 136952383
2-Methyl-4-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenol
CID 136970225
4-[5-(Difluoromethyl)-1-methylpyrazol-3-yl]-2-methylphenol
CID 136970235
4-[4-(Difluoromethyl)-1,5-dimethylpyrazol-3-yl]-2-methylphenol
CID 137277851
4-Hydroxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile
CID 156803665
3-(1,4-Dimethylpyrazol-5-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167328969
3-[2-(Difluoromethyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167329004
3-(5-Fluoro-1-methylpyrazol-3-yl)-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167329051
3-[5-Cyano-2-hydroxy-3-(trifluoromethyl)phenyl]-1-methylpyrazole-5-carbonitrile
CID 167329073
3-[1-(2,2-Difluoropropyl)pyrazol-3-yl]-4-hydroxy-5-(trifluoromethyl)benzonitrile
CID 167329129
4-Hydroxy-3-(trifluoromethyl)-5-[1-(trifluoromethyl)pyrazol-3-yl]benzonitrile
CID 167329141

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The IUPAC name of 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile (CID 156803661) is 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile is Cn1nc(-c2cc(C#N)cc(Br)c2O)cc1C(F)(F)F.
What is the InChIKey of 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
The InChIKey is WSVIJBPDDXZYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF3N3O/c1-19-10(12(14,15)16)4-9(18-19)7-2-6(5-17)3-8(13)11(7)20/h2-4,20H,1H3.
What are the key properties of 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile?
3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile has a molecular weight of 346.11 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-hydroxy-5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]benzonitrile is sourced from PubChem (CID 156803661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).