2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile

C11H8BrN3 — CID 114881485

IUPAC2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile
SMILESCc1ccn(-c2cccc(Br)c2C#N)n1
InChIInChI=1S/C11H8BrN3/c1-8-5-6-15(14-8)11-4-2-3-10(12)9(11)7-13/h2-6H,1H3
InChIKeyBDIBDGNUFXTYRN-UHFFFAOYSA-N
MW262.11 g/mol
LogP2.81
Rot. Bonds1

About 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile

2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile (PubChem CID 114881485) has the molecular formula C11H8BrN3 and a molecular weight of 262.11 g/mol. Its IUPAC name is 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile
PubChem CID114881485
Molecular FormulaC11H8BrN3
Molecular Weight262.11 g/mol
Exact Mass260.99
IUPAC Name2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile
SMILESCc1ccn(-c2cccc(Br)c2C#N)n1
InChIInChI=1S/C11H8BrN3/c1-8-5-6-15(14-8)11-4-2-3-10(12)9(11)7-13/h2-6H,1H3
InChIKeyBDIBDGNUFXTYRN-UHFFFAOYSA-N
XLogP2.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-fluorophenyl)-3-methylpyrazole
CID 170648449
2-(3-amino-1,2,4-triazol-1-yl)-6-bromobenzonitrile
CID 114887559
2,6-dibromobenzonitrile
CID 12683209
1-(3-bromo-2-cyanophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107347117
5,6-dimethyl-3-(3-methylpyrazol-1-yl)pyridazine-4-carbonitrile
CID 62487429
3-(3-methylpyrazol-1-yl)pyridine-4-carbonitrile
CID 114287793
2-[1-(3-bromo-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
CID 114887643
2-fluoro-6-(3-methylpyrazol-1-yl)aniline
CID 62494293
2-bromo-6-(3-hydroxyazetidin-1-yl)benzonitrile
CID 112694708
4-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]benzonitrile
CID 133375330
2-bromo-6-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811065
2-bromo-6-(1,3-thiazolidin-3-yl)benzonitrile
CID 86811062

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile?
The IUPAC name of 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile (CID 114881485) is 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile is Cc1ccn(-c2cccc(Br)c2C#N)n1.
What is the InChIKey of 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile?
The InChIKey is BDIBDGNUFXTYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3/c1-8-5-6-15(14-8)11-4-2-3-10(12)9(11)7-13/h2-6H,1H3.
What are the key properties of 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile?
2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile has a molecular weight of 262.11 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-methylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 114881485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).