1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

C24H28N6O2S — CID 122654164

IUPAC1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCC(C)n1nccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIInChI=1S/C24H28N6O2S/c1-17(2)30-21(6-7-26-30)18-4-3-5-19(14-18)29-16-20(15-22(29)31)27-9-11-28(12-10-27)24(32)23-25-8-13-33-23/h3-8,13-14,17,20H,9-12,15-16H2,1-2H3
InChIKeyLGHVHBHBXUEAQX-UHFFFAOYSA-N
MW464.60 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one

1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (PubChem CID 122654164) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
PubChem CID122654164
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one
SMILESCC(C)n1nccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1
InChIInChI=1S/C24H28N6O2S/c1-17(2)30-21(6-7-26-30)18-4-3-5-19(14-18)29-16-20(15-22(29)31)27-9-11-28(12-10-27)24(32)23-25-8-13-33-23/h3-8,13-14,17,20H,9-12,15-16H2,1-2H3
InChIKeyLGHVHBHBXUEAQX-UHFFFAOYSA-N
XLogP3.15
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one (CID 122654164) is 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is CC(C)n1nccc1-c1cccc(N2CC(N3CCN(C(=O)c4nccs4)CC3)CC2=O)c1.
What is the InChIKey of 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
The InChIKey is LGHVHBHBXUEAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-17(2)30-21(6-7-26-30)18-4-3-5-19(14-18)29-16-20(15-22(29)31)27-9-11-28(12-10-27)24(32)23-25-8-13-33-23/h3-8,13-14,17,20H,9-12,15-16H2,1-2H3.
What are the key properties of 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one?
1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one has a molecular weight of 464.60 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-propan-2-ylpyrazol-3-yl)phenyl]-4-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 122654164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).