[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

C22H30N6OS — CID 59054425

IUPAC[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILES[2H]C1([2H])NC(C(=O)N2CCSC2)CC1N1CCN(c2cc(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/i15D2
InChIKeyWGRQANOPCQRCME-DOBBINOXSA-N
MW428.60 g/mol
LogP1.57
Rot. Bonds4

About [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone

[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 59054425) has the molecular formula C22H30N6OS and a molecular weight of 428.60 g/mol. Its IUPAC name is [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID59054425
Molecular FormulaC22H30N6OS
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Name[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
SMILES[2H]C1([2H])NC(C(=O)N2CCSC2)CC1N1CCN(c2cc(C)nn2-c2ccccc2)CC1
InChIInChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/i15D2
InChIKeyWGRQANOPCQRCME-DOBBINOXSA-N
XLogP1.57
TPSA56.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 22028937
[4-[2,2,6,6-tetradeuterio-4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 59054426
1-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidin-1-yl]ethanone
CID 90047635
[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-nitrosopyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 171380701
[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-tritylpyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 123442393
tert-butyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate
CID 66996784
2-amino-2-[4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]cyclohexyl]-1-(1,3-thiazolidin-3-yl)ethanone;trihydrochloride
CID 23139585
(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone
CID 85471786
[(2S,4S)-4-[4-(2-chlorophenyl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone;dihydrochloride
CID 67506436
(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118521793
4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123209881
(5S)-1-acetyl-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-one;9H-fluoren-9-ylmethyl (2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;9H-fluoren-9-ylmethyl (2S)-4-oxo-2-(1,3-thiazolidine-3-carbonyl)pyrrolidine-1-carboxylate;1-[(2S,4S)-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]-2-[1-(1,3-thiazolidin-3-yl)ethenyl]pyrrolidin-1-yl]ethanone
CID 158896947

Frequently Asked Questions

What is the IUPAC name of [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone (CID 59054425) is [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is [2H]C1([2H])NC(C(=O)N2CCSC2)CC1N1CCN(c2cc(C)nn2-c2ccccc2)CC1.
What is the InChIKey of [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is WGRQANOPCQRCME-DOBBINOXSA-N. The full InChI is InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/i15D2.
What are the key properties of [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone?
[5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 428.60 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dideuterio-4-[4-(5-methyl-2-phenylpyrazol-3-yl)piperazin-1-yl]pyrrolidin-2-yl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 59054425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).