4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile

C11H7BrClN3 — CID 116818873

IUPAC4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile
SMILESCc1cc(Cl)ccc1-n1cc(Br)c(C#N)n1
InChIInChI=1S/C11H7BrClN3/c1-7-4-8(13)2-3-11(7)16-6-9(12)10(5-14)15-16/h2-4,6H,1H3
InChIKeyBDXWBKJGEDYCRM-UHFFFAOYSA-N
MW296.56 g/mol
LogP3.47
Rot. Bonds1

About 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile

4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile (PubChem CID 116818873) has the molecular formula C11H7BrClN3 and a molecular weight of 296.56 g/mol. Its IUPAC name is 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile
PubChem CID116818873
Molecular FormulaC11H7BrClN3
Molecular Weight296.56 g/mol
Exact Mass294.95
IUPAC Name4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile
SMILESCc1cc(Cl)ccc1-n1cc(Br)c(C#N)n1
InChIInChI=1S/C11H7BrClN3/c1-7-4-8(13)2-3-11(7)16-6-9(12)10(5-14)15-16/h2-4,6H,1H3
InChIKeyBDXWBKJGEDYCRM-UHFFFAOYSA-N
XLogP3.47
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.56
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile (CID 116818873) is 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile is Cc1cc(Cl)ccc1-n1cc(Br)c(C#N)n1.
What is the InChIKey of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile?
The InChIKey is BDXWBKJGEDYCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3/c1-7-4-8(13)2-3-11(7)16-6-9(12)10(5-14)15-16/h2-4,6H,1H3.
What are the key properties of 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile?
4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile has a molecular weight of 296.56 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-chloro-2-methylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 116818873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).