3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile

C12H9BrClN3 — CID 82798420

IUPAC3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2Br)c(C)c1Cl
InChIInChI=1S/C12H9BrClN3/c1-7-12(14)8(2)17(16-7)11-4-3-9(6-15)5-10(11)13/h3-5H,1-2H3
InChIKeyVHUQYMCBWPUKLA-UHFFFAOYSA-N
MW310.58 g/mol
LogP3.78
Rot. Bonds1

About 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile

3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile (PubChem CID 82798420) has the molecular formula C12H9BrClN3 and a molecular weight of 310.58 g/mol. Its IUPAC name is 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile
PubChem CID82798420
Molecular FormulaC12H9BrClN3
Molecular Weight310.58 g/mol
Exact Mass308.97
IUPAC Name3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile
SMILESCc1nn(-c2ccc(C#N)cc2Br)c(C)c1Cl
InChIInChI=1S/C12H9BrClN3/c1-7-12(14)8(2)17(16-7)11-4-3-9(6-15)5-10(11)13/h3-5H,1-2H3
InChIKeyVHUQYMCBWPUKLA-UHFFFAOYSA-N
XLogP3.78
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile?
The IUPAC name of 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile (CID 82798420) is 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile.
What is the SMILES notation for 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile?
The canonical SMILES for 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile is Cc1nn(-c2ccc(C#N)cc2Br)c(C)c1Cl.
What is the InChIKey of 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile?
The InChIKey is VHUQYMCBWPUKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3/c1-7-12(14)8(2)17(16-7)11-4-3-9(6-15)5-10(11)13/h3-5H,1-2H3.
What are the key properties of 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile?
3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile has a molecular weight of 310.58 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile is sourced from PubChem (CID 82798420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).