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

C12H11ClN2OS — CID 83196260

IUPAC2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESO=C1C2CSCC2=NN1Cc1ccccc1Cl
InChIInChI=1S/C12H11ClN2OS/c13-10-4-2-1-3-8(10)5-15-12(16)9-6-17-7-11(9)14-15/h1-4,9H,5-7H2
InChIKeyHZSXTJJHVLVWQI-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.40
Rot. Bonds2

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

2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (PubChem CID 83196260) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
PubChem CID83196260
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESO=C1C2CSCC2=NN1Cc1ccccc1Cl
InChIInChI=1S/C12H11ClN2OS/c13-10-4-2-1-3-8(10)5-15-12(16)9-6-17-7-11(9)14-15/h1-4,9H,5-7H2
InChIKeyHZSXTJJHVLVWQI-UHFFFAOYSA-N
XLogP2.40
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (CID 83196260) is 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is O=C1C2CSCC2=NN1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The InChIKey is HZSXTJJHVLVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-10-4-2-1-3-8(10)5-15-12(16)9-6-17-7-11(9)14-15/h1-4,9H,5-7H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one has a molecular weight of 266.75 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is sourced from PubChem (CID 83196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).