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

C13H14N2OS — CID 83195735

IUPAC2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESCc1cccc(CN2N=C3CSCC3C2=O)c1
InChIInChI=1S/C13H14N2OS/c1-9-3-2-4-10(5-9)6-15-13(16)11-7-17-8-12(11)14-15/h2-5,11H,6-8H2,1H3
InChIKeyWFHBQCKDCWCTGU-UHFFFAOYSA-N
MW246.33 g/mol
LogP2.06
Rot. Bonds2

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

2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (PubChem CID 83195735) has the molecular formula C13H14N2OS and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
PubChem CID83195735
Molecular FormulaC13H14N2OS
Molecular Weight246.33 g/mol
Exact Mass246.08
IUPAC Name2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
SMILESCc1cccc(CN2N=C3CSCC3C2=O)c1
InChIInChI=1S/C13H14N2OS/c1-9-3-2-4-10(5-9)6-15-13(16)11-7-17-8-12(11)14-15/h2-5,11H,6-8H2,1H3
InChIKeyWFHBQCKDCWCTGU-UHFFFAOYSA-N
XLogP2.06
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83196260
4-(3-aminopropyl)-5-methyl-2-[(3-methylphenyl)methyl]-4H-pyrazol-3-one
CID 63971852
2-[3-methyl-1-[(3-methylphenyl)methyl]-5-oxo-4H-pyrazol-4-yl]acetic acid
CID 63275244
2-[(3-bromophenyl)methyl]-4,5,6,7-tetrahydro-3aH-indazol-3-one
CID 63276255
(3aS,7aS)-2-[(3-methylphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98346033
(3aS,7aR)-2-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17023712
3-chloro-2-[(3-methylphenyl)methyl]-4,6-dihydrothieno[3,4-c]pyrazole
CID 83192577
2-[(3-methylphenyl)methyl]-5-(1-methylpyrazol-4-yl)-4H-pyrazol-3-one
CID 106714990
1-[(3-methylphenyl)methyl]pyrrole-2,5-dione
CID 22989002
2-[(3-chlorophenyl)methyl]-4,5-dimethyl-4H-pyrazol-3-one
CID 63278573
4-[3,5-bis(trifluoromethyl)phenyl]-1-[(3-methylphenyl)methyl]-4H-triazol-5-one
CID 173206014
(3S)-3-methyl-4-[(3-methylphenyl)methyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-2,5-dione
CID 165423646

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The IUPAC name of 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one (CID 83195735) is 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is Cc1cccc(CN2N=C3CSCC3C2=O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
The InChIKey is WFHBQCKDCWCTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-9-3-2-4-10(5-9)6-15-13(16)11-7-17-8-12(11)14-15/h2-5,11H,6-8H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one?
2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one has a molecular weight of 246.33 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one is sourced from PubChem (CID 83195735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).