5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

C12H17N3O3 — CID 114076043

IUPAC5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cc(CN2C(=O)CCC2C(=O)O)cn1
InChIInChI=1S/C12H17N3O3/c1-8(2)15-7-9(5-13-15)6-14-10(12(17)18)3-4-11(14)16/h5,7-8,10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyJXDBJQXHPQLUQU-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.04
Rot. Bonds4

About 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 114076043) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID114076043
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)n1cc(CN2C(=O)CCC2C(=O)O)cn1
InChIInChI=1S/C12H17N3O3/c1-8(2)15-7-9(5-13-15)6-14-10(12(17)18)3-4-11(14)16/h5,7-8,10H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyJXDBJQXHPQLUQU-UHFFFAOYSA-N
XLogP1.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
1-[(4-cyanophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 19957318
(2S)-1-[[4-(dimethylamino)phenyl]methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 42127400
1-[(1-methyltriazol-4-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107043962
4-[[(1-propan-2-ylpyrazol-4-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106468068
1-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 103354763
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
N-ethylethanamine;(2S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 3042469
(2R)-1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 59309467
1-ethyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002576
(3S)-1-(2-methoxyethyl)-6-oxo-N-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 25456602
(3R,4R)-3-methoxy-4-methyl-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine
CID 124620281

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 114076043) is 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is CC(C)n1cc(CN2C(=O)CCC2C(=O)O)cn1.
What is the InChIKey of 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JXDBJQXHPQLUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)15-7-9(5-13-15)6-14-10(12(17)18)3-4-11(14)16/h5,7-8,10H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 114076043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).