3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile

C22H17N5OS — CID 6368565

IUPAC3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C22H17N5OS/c23-12-7-13-26-15-17(20(25-26)16-8-3-1-4-9-16)14-19-21(28)27(22(29)24-19)18-10-5-2-6-11-18/h1-6,8-11,14-15H,7,13H2,(H,24,29)/b19-14+
InChIKeyHQILKFVMRWJWFC-XMHGGMMESA-N
MW399.48 g/mol
LogP3.73
Rot. Bonds5

About 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 6368565) has the molecular formula C22H17N5OS and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID6368565
Molecular FormulaC22H17N5OS
Molecular Weight399.48 g/mol
Exact Mass399.12
IUPAC Name3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1
InChIInChI=1S/C22H17N5OS/c23-12-7-13-26-15-17(20(25-26)16-8-3-1-4-9-16)14-19-21(28)27(22(29)24-19)18-10-5-2-6-11-18/h1-6,8-11,14-15H,7,13H2,(H,24,29)/b19-14+
InChIKeyHQILKFVMRWJWFC-XMHGGMMESA-N
XLogP3.73
TPSA73.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(1,3-dioxoinden-2-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8855126
(5Z)-5-[[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2218123
1-(4-chlorophenyl)-5-[[1-[(4-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91419593
4-nitro-2-[(Z)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenolate
CID 7431468
5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 4766570
3-[3-(4-bromophenyl)-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrazol-1-yl]propanenitrile
CID 2319259
2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
CID 2900619
1-(2-cyanoethyl)-3-phenylpyrazole-4-carboxylic acid
CID 2333905
2-[(E)-2-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]ethenyl]quinoline-4-carboxylic acid
CID 9446895
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 2133161
(5Z)-5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 6135623
3-[4-[(E)-3-(4-nitrophenyl)-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 8832954

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 6368565) is 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile is N#CCCn1cc(/C=C2/NC(=S)N(c3ccccc3)C2=O)c(-c2ccccc2)n1.
What is the InChIKey of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is HQILKFVMRWJWFC-XMHGGMMESA-N. The full InChI is InChI=1S/C22H17N5OS/c23-12-7-13-26-15-17(20(25-26)16-8-3-1-4-9-16)14-19-21(28)27(22(29)24-19)18-10-5-2-6-11-18/h1-6,8-11,14-15H,7,13H2,(H,24,29)/b19-14+.
What are the key properties of 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 399.48 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-ylidene)methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 6368565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).