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

C16H15ClF3N3O3S — CID 135653283

IUPAC4-[[4-chloro-3-(trifluoromethyl)phenyl]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)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O3S/c1-9-12(15(24)23(22-9)11-4-5-27(25,26)8-11)7-21-10-2-3-14(17)13(6-10)16(18,19)20/h2-3,6-7,11,22H,4-5,8H2,1H3/b21-7+
InChIKeySWCMLJBSVUKELG-QPSGOUHRSA-N
MW421.83 g/mol
LogP3.27
Rot. Bonds3

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

4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (PubChem CID 135653283) has the molecular formula C16H15ClF3N3O3S and a molecular weight of 421.83 g/mol. Its IUPAC name is 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one
PubChem CID135653283
Molecular FormulaC16H15ClF3N3O3S
Molecular Weight421.83 g/mol
Exact Mass421.05
IUPAC Name4-[[4-chloro-3-(trifluoromethyl)phenyl]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)c(C(F)(F)F)c1
InChIInChI=1S/C16H15ClF3N3O3S/c1-9-12(15(24)23(22-9)11-4-5-27(25,26)8-11)7-21-10-2-3-14(17)13(6-10)16(18,19)20/h2-3,6-7,11,22H,4-5,8H2,1H3/b21-7+
InChIKeySWCMLJBSVUKELG-QPSGOUHRSA-N
XLogP3.27
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.83
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one (CID 135653283) is 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[4-chloro-3-(trifluoromethyl)phenyl]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)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is SWCMLJBSVUKELG-QPSGOUHRSA-N. The full InChI is InChI=1S/C16H15ClF3N3O3S/c1-9-12(15(24)23(22-9)11-4-5-27(25,26)8-11)7-21-10-2-3-14(17)13(6-10)16(18,19)20/h2-3,6-7,11,22H,4-5,8H2,1H3/b21-7+.
What are the key properties of 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one?
4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 421.83 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-2-(1,1-dioxothiolan-3-yl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 135653283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).