(3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione

C12H17N3O2 — CID 97245480

IUPAC(3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione
SMILESCC(C)n1ccc(CN2C(=O)C[C@H](C)C2=O)n1
InChIInChI=1S/C12H17N3O2/c1-8(2)15-5-4-10(13-15)7-14-11(16)6-9(3)12(14)17/h4-5,8-9H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyDNHCOGIIGRFTOQ-VIFPVBQESA-N
MW235.29 g/mol
LogP1.36
Rot. Bonds3

About (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione

(3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 97245480) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione
PubChem CID97245480
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione
SMILESCC(C)n1ccc(CN2C(=O)C[C@H](C)C2=O)n1
InChIInChI=1S/C12H17N3O2/c1-8(2)15-5-4-10(13-15)7-14-11(16)6-9(3)12(14)17/h4-5,8-9H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyDNHCOGIIGRFTOQ-VIFPVBQESA-N
XLogP1.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione (CID 97245480) is (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione is CC(C)n1ccc(CN2C(=O)C[C@H](C)C2=O)n1.
What is the InChIKey of (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is DNHCOGIIGRFTOQ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(2)15-5-4-10(13-15)7-14-11(16)6-9(3)12(14)17/h4-5,8-9H,6-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione?
(3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 235.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 97245480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).