N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine

C20H19N3O2S — CID 3322679

IUPACN-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine
SMILESO=S1(=O)CCC(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C20H19N3O2S/c24-26(25)12-11-18(15-26)21-13-17-14-23(19-9-5-2-6-10-19)22-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2/b21-13+
InChIKeyDZJKWGDBBMEVJK-FYJGNVAPSA-N
MW365.46 g/mol
LogP3.15
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine

N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine (PubChem CID 3322679) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine
PubChem CID3322679
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine
SMILESO=S1(=O)CCC(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C1
InChIInChI=1S/C20H19N3O2S/c24-26(25)12-11-18(15-26)21-13-17-14-23(19-9-5-2-6-10-19)22-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2/b21-13+
InChIKeyDZJKWGDBBMEVJK-FYJGNVAPSA-N
XLogP3.15
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Butylsulfonyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11569557
1-[2-(2,4-Difluoro-phenyl)-ethyl]-4-fluoro-4-(4-pyrazol-1-yl-benzenesulfonyl)-piperidine
CID 44387776
1,3-Diphenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5341356
4-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 9952009
CID 2901146
CID 2901146
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 5497333
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]benzenesulfonamide
CID 5508897
4-[(2E)-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]hydrazinyl]benzenesulfonamide
CID 9670310
N-allyl-N-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}tetrahydrothiophen-3-amine 1,1-dioxide
CID 16188720
3-{5-[(1,3-Diphenylpyrazol-4-yl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}thiolane-1,1-dione
CID 5727132
5-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl phenyl sulfone
CID 1483453
3-(1,3-diphenyl-1H-pyrazol-4-yl)-2-(phenylsulfonyl)acrylonitrile
CID 2209085

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine (CID 3322679) is N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine is O=S1(=O)CCC(/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine?
The InChIKey is DZJKWGDBBMEVJK-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H19N3O2S/c24-26(25)12-11-18(15-26)21-13-17-14-23(19-9-5-2-6-10-19)22-20(17)16-7-3-1-4-8-16/h1-10,13-14,18H,11-12,15H2/b21-13+.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine?
N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine has a molecular weight of 365.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-1-(1,3-diphenylpyrazol-4-yl)methanimine is sourced from PubChem (CID 3322679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).