(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

C12H20N4O2 — CID 122164147

IUPAC(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@H](CN)[C@H]1c1cnn(C)c1
InChIInChI=1S/C12H20N4O2/c1-15-8-10(7-14-15)12-9(6-13)5-11(17)16(12)3-4-18-2/h7-9,12H,3-6,13H2,1-2H3/t9-,12+/m1/s1
InChIKeyLQFRKNHPMOTZNZ-SKDRFNHKSA-N
MW252.32 g/mol
LogP-0.09
Rot. Bonds5

About (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 122164147) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID122164147
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
SMILESCOCCN1C(=O)C[C@H](CN)[C@H]1c1cnn(C)c1
InChIInChI=1S/C12H20N4O2/c1-15-8-10(7-14-15)12-9(6-13)5-11(17)16(12)3-4-18-2/h7-9,12H,3-6,13H2,1-2H3/t9-,12+/m1/s1
InChIKeyLQFRKNHPMOTZNZ-SKDRFNHKSA-N
XLogP-0.09
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one (CID 122164147) is (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is COCCN1C(=O)C[C@H](CN)[C@H]1c1cnn(C)c1.
What is the InChIKey of (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is LQFRKNHPMOTZNZ-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-15-8-10(7-14-15)12-9(6-13)5-11(17)16(12)3-4-18-2/h7-9,12H,3-6,13H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 252.32 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(aminomethyl)-1-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 122164147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).