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

C22H23N3O3S — CID 1388078

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-28-21-10-8-17(9-11-21)22-18(14-23-19-12-13-29(26,27)16-19)15-25(24-22)20-6-4-3-5-7-20/h3-11,14-15,19H,2,12-13,16H2,1H3/b23-14+/t19-/m1/s1
InChIKeyMFXALGJYJABKLC-IXOWOOARSA-N
MW409.51 g/mol
LogP3.54
Rot. Bonds6

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

N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine (PubChem CID 1388078) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine
PubChem CID1388078
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C22H23N3O3S/c1-2-28-21-10-8-17(9-11-21)22-18(14-23-19-12-13-29(26,27)16-19)15-25(24-22)20-6-4-3-5-7-20/h3-11,14-15,19H,2,12-13,16H2,1H3/b23-14+/t19-/m1/s1
InChIKeyMFXALGJYJABKLC-IXOWOOARSA-N
XLogP3.54
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-iodophenyl)-1-phenylpyrazol-4-yl]methanimine
CID 34257593
(Z)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]prop-2-enamide
CID 44615239
(5E)-3-[(3S)-1,1-dioxothiolan-3-yl]-5-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6883439
3-(1,1-dioxothiolan-3-yl)-5-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4187611
N-[[3-[4-(2-methylpropoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 740208
(5Z)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6068829
1-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
(5E)-5-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6380212
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
(5Z)-3-[(3R)-1,1-dioxothiolan-3-yl]-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 98143711
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-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
CID 19131585

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine (CID 1388078) is N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine?
The InChIKey is MFXALGJYJABKLC-IXOWOOARSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-2-28-21-10-8-17(9-11-21)22-18(14-23-19-12-13-29(26,27)16-19)15-25(24-22)20-6-4-3-5-7-20/h3-11,14-15,19H,2,12-13,16H2,1H3/b23-14+/t19-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine?
N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine has a molecular weight of 409.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-1-[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methanimine is sourced from PubChem (CID 1388078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).