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

C14H21N3O3 — CID 83094867

IUPAC1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1C1C(C(=O)O)CC(=O)N1C(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-8-10(7-16(5)15-8)12-9(13(19)20)6-11(18)17(12)14(2,3)4/h7,9,12H,6H2,1-5H3,(H,19,20)
InChIKeyCCVKDVLFPCDXOB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.50
Rot. Bonds2

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

1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 83094867) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID83094867
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1C1C(C(=O)O)CC(=O)N1C(C)(C)C
InChIInChI=1S/C14H21N3O3/c1-8-10(7-16(5)15-8)12-9(13(19)20)6-11(18)17(12)14(2,3)4/h7,9,12H,6H2,1-5H3,(H,19,20)
InChIKeyCCVKDVLFPCDXOB-UHFFFAOYSA-N
XLogP1.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.50
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-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 83094867) is 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is Cc1nn(C)cc1C1C(C(=O)O)CC(=O)N1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is CCVKDVLFPCDXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-8-10(7-16(5)15-8)12-9(13(19)20)6-11(18)17(12)14(2,3)4/h7,9,12H,6H2,1-5H3,(H,19,20).
What are the key properties of 1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-tert-butyl-2-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.50, 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-(1,3-dimethylpyrazol-4-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83094867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).