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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Related Compounds

2-[(3-methylphenyl)methyl]-4,6-dihydro-3aH-thieno[3,4-c]pyrazol-3-one
CID 83195735
(15S,19R)-17-[(2-chlorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1317679
2-[(2-chlorophenyl)methyl]-5-(methoxymethyl)-4H-pyrazol-3-one
CID 63278748
(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56853354
3-[(2-chlorophenyl)methyl]-4-hydroxy-1,3-thiazolidine-2-thione
CID 122379571
6-amino-3-[(2-chlorophenyl)methyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115009653
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
(2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988266
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73452104
1-[(2-chlorophenyl)methyl]-4-(1,2-thiazol-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 169414820
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
(3aR,4S,7S,7aS)-2-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98273731

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).