1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one

C6H9N2OS- — CID 59791736

IUPAC1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one
SMILESCN1[N-]CC2SCC(=O)C21
InChIInChI=1S/C6H9N2OS/c1-8-6-4(9)3-10-5(6)2-7-8/h5-6H,2-3H2,1H3/q-1
InChIKeyOVBBQMOXJGSMAR-UHFFFAOYSA-N
MW157.22 g/mol
LogP0.27
Rot. Bonds

About 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one

1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one (PubChem CID 59791736) has the molecular formula C6H9N2OS- and a molecular weight of 157.22 g/mol. Its IUPAC name is 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one.

Molecular Properties

Compound Name1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one
PubChem CID59791736
Molecular FormulaC6H9N2OS-
Molecular Weight157.22 g/mol
Exact Mass157.04
IUPAC Name1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one
SMILESCN1[N-]CC2SCC(=O)C21
InChIInChI=1S/C6H9N2OS/c1-8-6-4(9)3-10-5(6)2-7-8/h5-6H,2-3H2,1H3/q-1
InChIKeyOVBBQMOXJGSMAR-UHFFFAOYSA-N
XLogP0.27
TPSA34.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.22
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one?
The IUPAC name of 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one (CID 59791736) is 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one.
What is the SMILES notation for 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one?
The canonical SMILES for 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one is CN1[N-]CC2SCC(=O)C21.
What is the InChIKey of 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one?
The InChIKey is OVBBQMOXJGSMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N2OS/c1-8-6-4(9)3-10-5(6)2-7-8/h5-6H,2-3H2,1H3/q-1.
What are the key properties of 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one?
1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one has a molecular weight of 157.22 g/mol, XLogP of 0.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3a,6a-dihydro-3H-thieno[3,2-c]pyrazol-2-id-6-one is sourced from PubChem (CID 59791736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).