4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile

C10H4BrCl2N3 — CID 116818889

IUPAC4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cccc(Cl)c2Cl)cc1Br
InChIInChI=1S/C10H4BrCl2N3/c11-6-5-16(15-8(6)4-14)9-3-1-2-7(12)10(9)13/h1-3,5H
InChIKeyQJUFMBLOHAGXHQ-UHFFFAOYSA-N
MW316.97 g/mol
LogP3.81
Rot. Bonds1

About 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile

4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile (PubChem CID 116818889) has the molecular formula C10H4BrCl2N3 and a molecular weight of 316.97 g/mol. Its IUPAC name is 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile
PubChem CID116818889
Molecular FormulaC10H4BrCl2N3
Molecular Weight316.97 g/mol
Exact Mass314.90
IUPAC Name4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cccc(Cl)c2Cl)cc1Br
InChIInChI=1S/C10H4BrCl2N3/c11-6-5-16(15-8(6)4-14)9-3-1-2-7(12)10(9)13/h1-3,5H
InChIKeyQJUFMBLOHAGXHQ-UHFFFAOYSA-N
XLogP3.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.97
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile (CID 116818889) is 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2cccc(Cl)c2Cl)cc1Br.
What is the InChIKey of 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile?
The InChIKey is QJUFMBLOHAGXHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrCl2N3/c11-6-5-16(15-8(6)4-14)9-3-1-2-7(12)10(9)13/h1-3,5H.
What are the key properties of 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile?
4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile has a molecular weight of 316.97 g/mol, XLogP of 3.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,3-dichlorophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 116818889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).