2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

C15H16IN3O3S — CID 135933763

IUPAC2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1cccc(I)c1
InChIInChI=1S/C15H16IN3O3S/c1-10-14(8-17-12-4-2-3-11(16)7-12)15(20)19(18-10)13-5-6-23(21,22)9-13/h2-4,7-8,13,18H,5-6,9H2,1H3/b17-8+/t13-/m1/s1
InChIKeyGWGMXJQMLFTVBH-QOSBVPTNSA-N
MW445.28 g/mol
LogP2.20
Rot. Bonds3

About 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one

2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135933763) has the molecular formula C15H16IN3O3S and a molecular weight of 445.28 g/mol. Its IUPAC name is 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
PubChem CID135933763
Molecular FormulaC15H16IN3O3S
Molecular Weight445.28 g/mol
Exact Mass445.00
IUPAC Name2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1cccc(I)c1
InChIInChI=1S/C15H16IN3O3S/c1-10-14(8-17-12-4-2-3-11(16)7-12)15(20)19(18-10)13-5-6-23(21,22)9-13/h2-4,7-8,13,18H,5-6,9H2,1H3/b17-8+/t13-/m1/s1
InChIKeyGWGMXJQMLFTVBH-QOSBVPTNSA-N
XLogP2.20
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933744
4-[(3-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135649319
4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135932932
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
CID 135649314
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135653586
2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 136879597
4-[(2,5-dichlorophenyl)iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135924784
4-amino-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 103994819
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52995656
4-[(3-chlorophenyl)iminomethyl]-2,5-dimethyl-1H-pyrazol-3-one
CID 137126380
2-(2,4-dimethylphenyl)-4-[[3-[[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]phenyl]iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 4668808
5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718380

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one (CID 135933763) is 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n([C@@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1cccc(I)c1.
What is the InChIKey of 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is GWGMXJQMLFTVBH-QOSBVPTNSA-N. The full InChI is InChI=1S/C15H16IN3O3S/c1-10-14(8-17-12-4-2-3-11(16)7-12)15(20)19(18-10)13-5-6-23(21,22)9-13/h2-4,7-8,13,18H,5-6,9H2,1H3/b17-8+/t13-/m1/s1.
What are the key properties of 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one?
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 445.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135933763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).