3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile

C22H22N4O2S — CID 4856122

IUPAC3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cn(CCC#N)nc2-c2ccccc2)s1
InChIInChI=1S/C22H22N4O2S/c1-22(2,3)18(27)13-19-24-21(28)17(29-19)12-16-14-26(11-7-10-23)25-20(16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,7,11H2,1-3H3,(H,24,28)
InChIKeyYLHGYWSSEITQAC-UHFFFAOYSA-N
MW406.51 g/mol
LogP2.44
Rot. Bonds5

About 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile

3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile (PubChem CID 4856122) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
PubChem CID4856122
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
SMILESCC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cn(CCC#N)nc2-c2ccccc2)s1
InChIInChI=1S/C22H22N4O2S/c1-22(2,3)18(27)13-19-24-21(28)17(29-19)12-16-14-26(11-7-10-23)25-20(16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,7,11H2,1-3H3,(H,24,28)
InChIKeyYLHGYWSSEITQAC-UHFFFAOYSA-N
XLogP2.44
TPSA91.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2387166
5-[(1-acetyl-3-phenyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1803739
(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
3-[4-[(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)-1H-pyrazol-1-yl]propanenitrile
CID 2184325
(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 2441953
N-[(5Z)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 7115460
N-[(2E,5Z)-5-{[3-(4-fluorophenyl)-1-propanoyl-1H-pyrazol-4-yl]methylidene}-4-oxo-1,3-thiazolidin-2-ylidene]propanamide
CID 5292189
(5Z)-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 8271338
3-(4-{[(5Z)-2-imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl}-3-(4-methylphenyl)-1H-pyrazol-1-yl)propanoic acid
CID 145989987
(5Z)-3-methyl-2-methylimino-5-[(3-phenyl-1-propanoylpyrazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 1231549
(5E)-5-[(1-acetyl-3-phenylpyrazol-4-yl)methylidene]-3-methyl-2-methylimino-1,3-thiazolidin-4-one
CID 1252932
5-{[3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one
CID 1318489

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile (CID 4856122) is 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile is CC(C)(C)C(=O)C=c1[nH]c(=O)c(=Cc2cn(CCC#N)nc2-c2ccccc2)s1.
What is the InChIKey of 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
The InChIKey is YLHGYWSSEITQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-22(2,3)18(27)13-19-24-21(28)17(29-19)12-16-14-26(11-7-10-23)25-20(16)15-8-5-4-6-9-15/h4-6,8-9,12-14H,7,11H2,1-3H3,(H,24,28).
What are the key properties of 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile?
3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile has a molecular weight of 406.51 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 4856122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).