2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile

C13H12BrN3 — CID 82094251

IUPAC2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
SMILESCc1ccc(-n2nc(CC#N)cc2C)cc1Br
InChIInChI=1S/C13H12BrN3/c1-9-3-4-12(8-13(9)14)17-10(2)7-11(16-17)5-6-15/h3-4,7-8H,5H2,1-2H3
InChIKeyWVKKFRDMTPYBSZ-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.32
Rot. Bonds2

About 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile

2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile (PubChem CID 82094251) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
PubChem CID82094251
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
SMILESCc1ccc(-n2nc(CC#N)cc2C)cc1Br
InChIInChI=1S/C13H12BrN3/c1-9-3-4-12(8-13(9)14)17-10(2)7-11(16-17)5-6-15/h3-4,7-8H,5H2,1-2H3
InChIKeyWVKKFRDMTPYBSZ-UHFFFAOYSA-N
XLogP3.32
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-bromo-3-methylphenyl)-5-methylpyrazol-3-yl]methanamine
CID 82093871
2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile
CID 82087736
2-[1-(2-ethylphenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82080830
2-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82078555
1-(3-bromo-4-methylphenyl)-3-propylpyrazol-5-amine
CID 82094414
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
CID 4962802
2-[1-(2-methoxy-5-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile
CID 82084697
2-[1-(3-bromophenyl)-5-methylpyrazol-3-yl]ethanamine
CID 82093865
[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]methanamine
CID 82076540
2-[1-(3-bromo-4-methylphenyl)imidazol-2-yl]sulfanylacetonitrile
CID 82135266
[1-(3-bromo-4-methylphenyl)-5-methyltriazol-4-yl]methanol
CID 82199878
3-(chloromethyl)-5-methyl-1-phenylpyrazole
CID 82126485

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile (CID 82094251) is 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile is Cc1ccc(-n2nc(CC#N)cc2C)cc1Br.
What is the InChIKey of 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
The InChIKey is WVKKFRDMTPYBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-9-3-4-12(8-13(9)14)17-10(2)7-11(16-17)5-6-15/h3-4,7-8H,5H2,1-2H3.
What are the key properties of 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile?
2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile has a molecular weight of 290.16 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-methylphenyl)-5-methylpyrazol-3-yl]acetonitrile is sourced from PubChem (CID 82094251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).