(4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one

C12H17FN4O — CID 155403081

IUPAC(4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one
SMILESC=Cc1c(N(C)F)cnn1C[C@@H]1CC(=O)N(C)C1
InChIInChI=1S/C12H17FN4O/c1-4-10-11(16(3)13)6-14-17(10)8-9-5-12(18)15(2)7-9/h4,6,9H,1,5,7-8H2,2-3H3/t9-/m1/s1
InChIKeyUIKBARHFDGUTFY-SECBINFHSA-N
MW252.29 g/mol
LogP1.33
Rot. Bonds4

About (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one

(4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one (PubChem CID 155403081) has the molecular formula C12H17FN4O and a molecular weight of 252.29 g/mol. Its IUPAC name is (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one
PubChem CID155403081
Molecular FormulaC12H17FN4O
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Name(4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one
SMILESC=Cc1c(N(C)F)cnn1C[C@@H]1CC(=O)N(C)C1
InChIInChI=1S/C12H17FN4O/c1-4-10-11(16(3)13)6-14-17(10)8-9-5-12(18)15(2)7-9/h4,6,9H,1,5,7-8H2,2-3H3/t9-/m1/s1
InChIKeyUIKBARHFDGUTFY-SECBINFHSA-N
XLogP1.33
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one (CID 155403081) is (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one is C=Cc1c(N(C)F)cnn1C[C@@H]1CC(=O)N(C)C1.
What is the InChIKey of (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is UIKBARHFDGUTFY-SECBINFHSA-N. The full InChI is InChI=1S/C12H17FN4O/c1-4-10-11(16(3)13)6-14-17(10)8-9-5-12(18)15(2)7-9/h4,6,9H,1,5,7-8H2,2-3H3/t9-/m1/s1.
What are the key properties of (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one?
(4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 252.29 g/mol, XLogP of 1.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[5-ethenyl-4-[fluoro(methyl)amino]pyrazol-1-yl]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 155403081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).