1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

C12H17N3O3 — CID 168690509

IUPAC1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(N2CC(C(=O)O)CC2=O)n(C)n1
InChIInChI=1S/C12H17N3O3/c1-7(2)9-5-10(14(3)13-9)15-6-8(12(17)18)4-11(15)16/h5,7-8H,4,6H2,1-3H3,(H,17,18)
InChIKeyXIACTRJXDXHDJQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.98
Rot. Bonds3

About 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid

1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690509) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690509
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)c1cc(N2CC(C(=O)O)CC2=O)n(C)n1
InChIInChI=1S/C12H17N3O3/c1-7(2)9-5-10(14(3)13-9)15-6-8(12(17)18)4-11(15)16/h5,7-8H,4,6H2,1-3H3,(H,17,18)
InChIKeyXIACTRJXDXHDJQ-UHFFFAOYSA-N
XLogP0.98
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168716927
1-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690152
methyl 1-(1-methyl-3-phenylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 168694008
5-oxo-1-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 82672144
(3R)-1-(5-methyl-1-propylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 42580041
(3R)-1-(4-bromo-1-methylpyrazol-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 125492023
5-oxo-1-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidine-3-carboxylic acid
CID 168690508
1-(2,6-dichloro-4-pyridinyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692144
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
4-hydroxy-1-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrrolidin-2-one
CID 168702803
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
1-(4-iodo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50880512

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid (CID 168690509) is 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid is CC(C)c1cc(N2CC(C(=O)O)CC2=O)n(C)n1.
What is the InChIKey of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is XIACTRJXDXHDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(2)9-5-10(14(3)13-9)15-6-8(12(17)18)4-11(15)16/h5,7-8H,4,6H2,1-3H3,(H,17,18).
What are the key properties of 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid?
1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-3-propan-2-ylpyrazol-5-yl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).