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

C12H9BrClN3 — CID 116818054

IUPAC2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c(Br)c1CC#N
InChIInChI=1S/C12H9BrClN3/c1-8-11(5-6-15)12(13)17(16-8)10-4-2-3-9(14)7-10/h2-4,7H,5H2,1H3
InChIKeyLSGDHSJFEXDAQH-UHFFFAOYSA-N
MW310.58 g/mol
LogP3.66
Rot. Bonds2

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

2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile (PubChem CID 116818054) has the molecular formula C12H9BrClN3 and a molecular weight of 310.58 g/mol. Its IUPAC name is 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile
PubChem CID116818054
Molecular FormulaC12H9BrClN3
Molecular Weight310.58 g/mol
Exact Mass308.97
IUPAC Name2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile
SMILESCc1nn(-c2cccc(Cl)c2)c(Br)c1CC#N
InChIInChI=1S/C12H9BrClN3/c1-8-11(5-6-15)12(13)17(16-8)10-4-2-3-9(14)7-10/h2-4,7H,5H2,1H3
InChIKeyLSGDHSJFEXDAQH-UHFFFAOYSA-N
XLogP3.66
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 116818042
2-[1-(3-chlorophenyl)pyrazol-3-yl]acetonitrile
CID 116818243
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
1-(3-chlorophenyl)-4-cyano-3-methylpyrazole-5-sulfonamide
CID 116647231
2-(3-chlorophenyl)-5-methylpyrazole-3-carbonitrile
CID 71241581
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
CID 116817926
1-(3-chlorophenyl)-3-methylpyrazole-4,5-diamine
CID 10513268
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 79225621
2-[1-(3-chlorophenyl)-3-methyl-4,5,6,7-tetrahydroindazol-4-yl]acetonitrile
CID 82591864
(4S)-6-amino-1-(3-chlorophenyl)-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 983486
4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 78809954

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile (CID 116818054) is 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile is Cc1nn(-c2cccc(Cl)c2)c(Br)c1CC#N.
What is the InChIKey of 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile?
The InChIKey is LSGDHSJFEXDAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3/c1-8-11(5-6-15)12(13)17(16-8)10-4-2-3-9(14)7-10/h2-4,7H,5H2,1H3.
What are the key properties of 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile?
2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile has a molecular weight of 310.58 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile is sourced from PubChem (CID 116818054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).