4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one

C16H17N3O5S — CID 135932932

IUPAC4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O5S/c1-10-13(7-17-11-2-3-14-15(6-11)24-9-23-14)16(20)19(18-10)12-4-5-25(21,22)8-12/h2-3,6-7,12,18H,4-5,8-9H2,1H3/b17-7+/t12-/m0/s1
InChIKeyVLQRLTUCSIREGQ-SMWBLXLWSA-N
MW363.40 g/mol
LogP1.32
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one

4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one (PubChem CID 135932932) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
PubChem CID135932932
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H17N3O5S/c1-10-13(7-17-11-2-3-14-15(6-11)24-9-23-14)16(20)19(18-10)12-4-5-25(21,22)8-12/h2-3,6-7,12,18H,4-5,8-9H2,1H3/b17-7+/t12-/m0/s1
InChIKeyVLQRLTUCSIREGQ-SMWBLXLWSA-N
XLogP1.32
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933763
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
5-(1,3-benzodioxol-5-yliminomethyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 136718380
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
10-(1,3-benzodioxol-5-yliminomethyl)anthracene-1,8,9-triol
CID 135419334
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-1,2-dihydroquinazolin-4-one
CID 41218868
N-(1,3-benzodioxol-5-yl)-1-(1,5-dimethylpyrrol-2-yl)methanimine
CID 50855868

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one (CID 135932932) is 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one is Cc1[nH]n([C@H]2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is VLQRLTUCSIREGQ-SMWBLXLWSA-N. The full InChI is InChI=1S/C16H17N3O5S/c1-10-13(7-17-11-2-3-14-15(6-11)24-9-23-14)16(20)19(18-10)12-4-5-25(21,22)8-12/h2-3,6-7,12,18H,4-5,8-9H2,1H3/b17-7+/t12-/m0/s1.
What are the key properties of 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one?
4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 363.40 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135932932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).