1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

C13H19N3O3 — CID 63379700

IUPAC1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)16-10(17)5-9(12(18)19)11(16)8-6-14-15(4)7-8/h6-7,9,11H,5H2,1-4H3,(H,18,19)
InChIKeyYEHOWNNNRIBDQB-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.19
Rot. Bonds2

About 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid

1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 63379700) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID63379700
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)16-10(17)5-9(12(18)19)11(16)8-6-14-15(4)7-8/h6-7,9,11H,5H2,1-4H3,(H,18,19)
InChIKeyYEHOWNNNRIBDQB-UHFFFAOYSA-N
XLogP1.19
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 63379700) is 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1.
What is the InChIKey of 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is YEHOWNNNRIBDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)16-10(17)5-9(12(18)19)11(16)8-6-14-15(4)7-8/h6-7,9,11H,5H2,1-4H3,(H,18,19).
What are the key properties of 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(1-methylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63379700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).