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

C15H16ClN3O3S — CID 135629913

IUPAC4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O3S/c1-10-14(8-17-12-4-2-11(16)3-5-12)15(20)19(18-10)13-6-7-23(21,22)9-13/h2-5,8,13,18H,6-7,9H2,1H3/b17-8+
InChIKeyQMEPYLYDDOIUMK-CAOOACKPSA-N
MW353.83 g/mol
LogP2.25
Rot. Bonds3

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

4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135629913) has the molecular formula C15H16ClN3O3S and a molecular weight of 353.83 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID135629913
Molecular FormulaC15H16ClN3O3S
Molecular Weight353.83 g/mol
Exact Mass353.06
IUPAC Name4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
SMILESCc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3O3S/c1-10-14(8-17-12-4-2-11(16)3-5-12)15(20)19(18-10)13-6-7-23(21,22)9-13/h2-5,8,13,18H,6-7,9H2,1H3/b17-8+
InChIKeyQMEPYLYDDOIUMK-CAOOACKPSA-N
XLogP2.25
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.25
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

(Z)-1-(3-chlorophenyl)-4-(((1,1-dioxidotetrahydrothiophen-3-yl)amino)methylene)-3-methyl-1H-pyrazol-5(4H)-one
CID 4115300
(4E)-4-({[2-chloro-5-(trifluoromethyl)phenyl]amino}methylidene)-2-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135629356
(4E)-2-(1,1-dioxidotetrahydrothiophen-3-yl)-4-{[(3-fluorophenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135629359
(4E)-4-{[(2,4-difluorophenyl)amino]methylidene}-2-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135635929
(4E)-2-(1,1-dioxidotetrahydrothiophen-3-yl)-4-{[(2-fluorophenyl)amino]methylidene}-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135649315
(4E)-4-({[4-chloro-3-(trifluoromethyl)phenyl]amino}methylidene)-2-(1,1-dioxidotetrahydrothiophen-3-yl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
CID 135653283
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(2-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135906040
2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(2-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135906041
4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-[(3R)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135906084
4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-[(3S)-1,1-dioxothiolan-3-yl]-5-methyl-1H-pyrazol-3-one
CID 135906085
2-[(3R)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933743
2-[(3S)-1,1-dioxothiolan-3-yl]-4-[(3-fluorophenyl)iminomethyl]-5-methyl-1H-pyrazol-3-one
CID 135933744

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 135629913) is 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is Cc1[nH]n(C2CCS(=O)(=O)C2)c(=O)c1/C=N/c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is QMEPYLYDDOIUMK-CAOOACKPSA-N. The full InChI is InChI=1S/C15H16ClN3O3S/c1-10-14(8-17-12-4-2-11(16)3-5-12)15(20)19(18-10)13-6-7-23(21,22)9-13/h2-5,8,13,18H,6-7,9H2,1H3/b17-8+.
What are the key properties of 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 353.83 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135629913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).