5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one

C15H23N3O2 — CID 150265911

IUPAC5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one
SMILESCC(O)CN1C(=O)C(C)(C)C(CN)N1c1ccccc1
InChIInChI=1S/C15H23N3O2/c1-11(19)10-17-14(20)15(2,3)13(9-16)18(17)12-7-5-4-6-8-12/h4-8,11,13,19H,9-10,16H2,1-3H3
InChIKeyGCNKXRIBAMOCMS-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.98
Rot. Bonds4

About 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one

5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one (PubChem CID 150265911) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one.

Molecular Properties

Compound Name5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one
PubChem CID150265911
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one
SMILESCC(O)CN1C(=O)C(C)(C)C(CN)N1c1ccccc1
InChIInChI=1S/C15H23N3O2/c1-11(19)10-17-14(20)15(2,3)13(9-16)18(17)12-7-5-4-6-8-12/h4-8,11,13,19H,9-10,16H2,1-3H3
InChIKeyGCNKXRIBAMOCMS-UHFFFAOYSA-N
XLogP0.98
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one?
The IUPAC name of 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one (CID 150265911) is 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one.
What is the SMILES notation for 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one?
The canonical SMILES for 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one is CC(O)CN1C(=O)C(C)(C)C(CN)N1c1ccccc1.
What is the InChIKey of 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one?
The InChIKey is GCNKXRIBAMOCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11(19)10-17-14(20)15(2,3)13(9-16)18(17)12-7-5-4-6-8-12/h4-8,11,13,19H,9-10,16H2,1-3H3.
What are the key properties of 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one?
5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one has a molecular weight of 277.37 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-(2-hydroxypropyl)-4,4-dimethyl-1-phenylpyrazolidin-3-one is sourced from PubChem (CID 150265911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).