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

C13H11BrClN3 — CID 116817926

IUPAC2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
SMILESCc1cc(Br)ccc1-n1nc(C)c(CC#N)c1Cl
InChIInChI=1S/C13H11BrClN3/c1-8-7-10(14)3-4-12(8)18-13(15)11(5-6-16)9(2)17-18/h3-4,7H,5H2,1-2H3
InChIKeyIBSLAAHAUZBFLN-UHFFFAOYSA-N
MW324.61 g/mol
LogP3.97
Rot. Bonds2

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

2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile (PubChem CID 116817926) has the molecular formula C13H11BrClN3 and a molecular weight of 324.61 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
PubChem CID116817926
Molecular FormulaC13H11BrClN3
Molecular Weight324.61 g/mol
Exact Mass322.98
IUPAC Name2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile
SMILESCc1cc(Br)ccc1-n1nc(C)c(CC#N)c1Cl
InChIInChI=1S/C13H11BrClN3/c1-8-7-10(14)3-4-12(8)18-13(15)11(5-6-16)9(2)17-18/h3-4,7H,5H2,1-2H3
InChIKeyIBSLAAHAUZBFLN-UHFFFAOYSA-N
XLogP3.97
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromo-2-methylphenyl)-5-chloro-4-ethyl-3-methylpyrazole
CID 104509030
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]ethanol
CID 116817882
1-(4-bromo-2-methylphenyl)-5-chloro-3,4-dimethylpyrazole
CID 104509036
1-(4-bromo-2-methylphenyl)-3-tert-butyl-5-chloro-4-(chloromethyl)pyrazole
CID 104508804
1-(4-bromo-2-methylphenyl)-5-chloro-3-(difluoromethyl)pyrazole-4-carbonitrile
CID 104508930
3-[1-(4-bromo-2-methylphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-amine
CID 104509106
5-chloro-4-(chloromethyl)-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole
CID 63858394
1-(4-bromo-2-methylphenyl)-5-chloro-4-methyl-3-(trifluoromethyl)pyrazole
CID 104509024
2-[5-bromo-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]acetonitrile
CID 116818054
2-(4-bromo-2-methylphenyl)-5-methylpyrazol-3-amine
CID 82091925
2-[5-bromo-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]acetonitrile
CID 116818042
1-(4-bromo-2-methylphenyl)-5-chloro-3-(2-methylpropyl)-4-nitropyrazole
CID 104509038

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile (CID 116817926) is 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile is Cc1cc(Br)ccc1-n1nc(C)c(CC#N)c1Cl.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile?
The InChIKey is IBSLAAHAUZBFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3/c1-8-7-10(14)3-4-12(8)18-13(15)11(5-6-16)9(2)17-18/h3-4,7H,5H2,1-2H3.
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile?
2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile has a molecular weight of 324.61 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)-5-chloro-3-methylpyrazol-4-yl]acetonitrile is sourced from PubChem (CID 116817926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).