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

C18H23N3O3S — CID 135649314

IUPAC2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(C(C)C)cc1
InChIInChI=1S/C18H23N3O3S/c1-12(2)14-4-6-15(7-5-14)19-10-17-13(3)20-21(18(17)22)16-8-9-25(23,24)11-16/h4-7,10,12,16,20H,8-9,11H2,1-3H3/b19-10+
InChIKeyPNNZDXIQFFMKRM-VXLYETTFSA-N
MW361.47 g/mol
LogP2.72
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one (PubChem CID 135649314) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
PubChem CID135649314
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(C(C)C)cc1
InChIInChI=1S/C18H23N3O3S/c1-12(2)14-4-6-15(7-5-14)19-10-17-13(3)20-21(18(17)22)16-8-9-25(23,24)11-16/h4-7,10,12,16,20H,8-9,11H2,1-3H3/b19-10+
InChIKeyPNNZDXIQFFMKRM-VXLYETTFSA-N
XLogP2.72
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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]-5-methyl-4-[[4-(trifluoromethoxy)phenyl]iminomethyl]-1H-pyrazol-3-one
CID 136879597
2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933744
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-iodophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933763
4-(1,3-benzodioxol-5-yliminomethyl)-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135932932
4-[(4-chloro-3-nitrophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
CID 135653586
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-propan-2-yl-1H-pyrazol-3-one
CID 66022906
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-(naphthalen-1-ylmethyl)-1H-pyrazol-3-one
CID 52995656
4-amino-2-(1,1-dioxothiolan-3-yl)-5-(2-methylpropyl)-1H-pyrazol-3-one
CID 103994824
2-(1,1-dioxothiolan-3-yl)-6-fluoro-1H-indazol-3-one
CID 83805826

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one (CID 135649314) is 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one?
The InChIKey is PNNZDXIQFFMKRM-VXLYETTFSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)14-4-6-15(7-5-14)19-10-17-13(3)20-21(18(17)22)16-8-9-25(23,24)11-16/h4-7,10,12,16,20H,8-9,11H2,1-3H3/b19-10+.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one?
2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one has a molecular weight of 361.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-5-methyl-4-[(4-propan-2-ylphenyl)iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135649314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).