N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine

C20H18IN3O2S — CID 34257593

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine
SMILESO=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1
InChIInChI=1S/C20H18IN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+/t18-/m1/s1
InChIKeySWVYDZNPTNZZNR-FNLSEGDXSA-N
MW491.35 g/mol
LogP3.75
Rot. Bonds4

About N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine

N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine (PubChem CID 34257593) has the molecular formula C20H18IN3O2S and a molecular weight of 491.35 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine
PubChem CID34257593
Molecular FormulaC20H18IN3O2S
Molecular Weight491.35 g/mol
Exact Mass491.02
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine
SMILESO=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1
InChIInChI=1S/C20H18IN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+/t18-/m1/s1
InChIKeySWVYDZNPTNZZNR-FNLSEGDXSA-N
XLogP3.75
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.35
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine
CID 1388078
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 34257634
(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 19131454
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile
CID 19131467
2-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]phenol
CID 2407869
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 44615016
(5E)-3-(1,1-dioxothiolan-3-yl)-5-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 44725982
(E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259160
(E)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylprop-2-enamide
CID 42893938
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6582911
N-[(Z)-(1,3-diphenylpyrazol-4-yl)methylideneamino]cyclopropanecarboxamide
CID 40646787

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine (CID 34257593) is N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine is O=S1(=O)CC[C@@H](/N=C/c2cn(-c3ccccc3)nc2-c2ccc(I)cc2)C1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is SWVYDZNPTNZZNR-FNLSEGDXSA-N. The full InChI is InChI=1S/C20H18IN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+/t18-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine?
N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 491.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 34257593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).