2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one

C12H11BrN2OS — CID 113420734

IUPAC2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESCc1cc(Br)ccc1N1N=C2CSCC2C1=O
InChIInChI=1S/C12H11BrN2OS/c1-7-4-8(13)2-3-11(7)15-12(16)9-5-17-6-10(9)14-15/h2-4,9H,5-6H2,1H3
InChIKeyPKTKCSTYROLCHB-UHFFFAOYSA-N
MW311.20 g/mol
LogP2.82
Rot. Bonds1

About 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one

2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (PubChem CID 113420734) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
PubChem CID113420734
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESCc1cc(Br)ccc1N1N=C2CSCC2C1=O
InChIInChI=1S/C12H11BrN2OS/c1-7-4-8(13)2-3-11(7)15-12(16)9-5-17-6-10(9)14-15/h2-4,9H,5-6H2,1H3
InChIKeyPKTKCSTYROLCHB-UHFFFAOYSA-N
XLogP2.82
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The IUPAC name of 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (CID 113420734) is 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is Cc1cc(Br)ccc1N1N=C2CSCC2C1=O.
What is the InChIKey of 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The InChIKey is PKTKCSTYROLCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c1-7-4-8(13)2-3-11(7)15-12(16)9-5-17-6-10(9)14-15/h2-4,9H,5-6H2,1H3.
What are the key properties of 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one has a molecular weight of 311.20 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-methylphenyl)-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is sourced from PubChem (CID 113420734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).