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

C13H12BrN3 — CID 116818042

IUPAC2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
SMILESCc1ccc(-n2nc(C)c(CC#N)c2Br)cc1
InChIInChI=1S/C13H12BrN3/c1-9-3-5-11(6-4-9)17-13(14)12(7-8-15)10(2)16-17/h3-6H,7H2,1-2H3
InChIKeyNDQSPMRKXKBNMF-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.32
Rot. Bonds2

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

2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile (PubChem CID 116818042) has the molecular formula C13H12BrN3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
PubChem CID116818042
Molecular FormulaC13H12BrN3
Molecular Weight290.16 g/mol
Exact Mass289.02
IUPAC Name2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
SMILESCc1ccc(-n2nc(C)c(CC#N)c2Br)cc1
InChIInChI=1S/C13H12BrN3/c1-9-3-5-11(6-4-9)17-13(14)12(7-8-15)10(2)16-17/h3-6H,7H2,1-2H3
InChIKeyNDQSPMRKXKBNMF-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

2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile
CID 116818054
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 116817944
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
CID 116817926
2-[5-bromo-1-(4-methoxyphenyl)-3-methylpyrazol-4-yl]ethanol
CID 116817986
2-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]ethanethiol
CID 143475775
2-[5-methoxy-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 117124290
1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonitrile
CID 39375121
2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]acetonitrile
CID 4962802
2-[[4-(bromomethyl)-3-methyl-1-phenylpyrazol-5-yl]-(cyanomethyl)amino]acetonitrile
CID 107079192
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 20542746
2-(2-bromo-5-methylphenyl)acetonitrile
CID 59396519
3-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 79219367

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile (CID 116818042) is 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile is Cc1ccc(-n2nc(C)c(CC#N)c2Br)cc1.
What is the InChIKey of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
The InChIKey is NDQSPMRKXKBNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3/c1-9-3-5-11(6-4-9)17-13(14)12(7-8-15)10(2)16-17/h3-6H,7H2,1-2H3.
What are the key properties of 2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile?
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-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-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 116818042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).