4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile

C11H8BrN3S — CID 114905007

IUPAC4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
SMILESCn1cc(Sc2cc(Br)ccc2C#N)cn1
InChIInChI=1S/C11H8BrN3S/c1-15-7-10(6-14-15)16-11-4-9(12)3-2-8(11)5-13/h2-4,6-7H,1H3
InChIKeyLJPRYPUZCGEBEH-UHFFFAOYSA-N
MW294.18 g/mol
LogP3.21
Rot. Bonds2

About 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile

4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile (PubChem CID 114905007) has the molecular formula C11H8BrN3S and a molecular weight of 294.18 g/mol. Its IUPAC name is 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
PubChem CID114905007
Molecular FormulaC11H8BrN3S
Molecular Weight294.18 g/mol
Exact Mass292.96
IUPAC Name4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile
SMILESCn1cc(Sc2cc(Br)ccc2C#N)cn1
InChIInChI=1S/C11H8BrN3S/c1-15-7-10(6-14-15)16-11-4-9(12)3-2-8(11)5-13/h2-4,6-7H,1H3
InChIKeyLJPRYPUZCGEBEH-UHFFFAOYSA-N
XLogP3.21
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.18
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
The IUPAC name of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile (CID 114905007) is 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile is Cn1cc(Sc2cc(Br)ccc2C#N)cn1.
What is the InChIKey of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
The InChIKey is LJPRYPUZCGEBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3S/c1-15-7-10(6-14-15)16-11-4-9(12)3-2-8(11)5-13/h2-4,6-7H,1H3.
What are the key properties of 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile?
4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile has a molecular weight of 294.18 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(1-methylpyrazol-4-yl)sulfanylbenzonitrile is sourced from PubChem (CID 114905007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).