3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C14H19BrN4O — CID 122139738

IUPAC3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC1=C(Br)CN(C2CCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C14H19BrN4O/c1-10-3-5-18(9-12(10)15)13-4-6-19(14(13)20)11-7-16-17(2)8-11/h7-8,13H,3-6,9H2,1-2H3
InChIKeyVQLKTPDGHVTHME-UHFFFAOYSA-N
MW339.24 g/mol
LogP1.90
Rot. Bonds2

About 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one

3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 122139738) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID122139738
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCC1=C(Br)CN(C2CCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C14H19BrN4O/c1-10-3-5-18(9-12(10)15)13-4-6-19(14(13)20)11-7-16-17(2)8-11/h7-8,13H,3-6,9H2,1-2H3
InChIKeyVQLKTPDGHVTHME-UHFFFAOYSA-N
XLogP1.90
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(7aS)-7a-methyl-2-[(3R)-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-1,3-dione
CID 124883503

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 122139738) is 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is CC1=C(Br)CN(C2CCN(c3cnn(C)c3)C2=O)CC1.
What is the InChIKey of 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is VQLKTPDGHVTHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-10-3-5-18(9-12(10)15)13-4-6-19(14(13)20)11-7-16-17(2)8-11/h7-8,13H,3-6,9H2,1-2H3.
What are the key properties of 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 339.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-4-methyl-3,6-dihydro-2H-pyridin-1-yl)-1-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 122139738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).