(2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid

C12H17N3O3 — CID 119365692

IUPAC(2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)n1ccc(C(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C12H17N3O3/c1-8(2)15-7-5-9(13-15)11(16)14-6-3-4-10(14)12(17)18/h5,7-8,10H,3-4,6H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyZYNPJLDZTOBCFN-JTQLQIEISA-N
MW251.29 g/mol
LogP1.15
Rot. Bonds3

About (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 119365692) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID119365692
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)n1ccc(C(=O)N2CCC[C@H]2C(=O)O)n1
InChIInChI=1S/C12H17N3O3/c1-8(2)15-7-5-9(13-15)11(16)14-6-3-4-10(14)12(17)18/h5,7-8,10H,3-4,6H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyZYNPJLDZTOBCFN-JTQLQIEISA-N
XLogP1.15
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 ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 103116373
[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 129491193
(2S)-1-(1-methylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 103116969
(2R)-1-(1-phenylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78921319
1-(1-phenylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
CID 119175836
[2,3-di(propan-2-yl)azetidin-1-yl]-(1-propan-2-ylpyrazol-3-yl)methanone
CID 122152024
1-(6-oxo-1H-pyridazine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355515
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
(4-methylpiperazin-1-yl)-(1-propan-2-ylpyrazol-3-yl)methanone
CID 59729279
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
CID 119210178
(2R)-1-[2-(1-propan-2-ylpyrazol-3-yl)acetyl]pyrrolidine-2-carboxamide
CID 138023677
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid (CID 119365692) is (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid is CC(C)n1ccc(C(=O)N2CCC[C@H]2C(=O)O)n1.
What is the InChIKey of (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is ZYNPJLDZTOBCFN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)15-7-5-9(13-15)11(16)14-6-3-4-10(14)12(17)18/h5,7-8,10H,3-4,6H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119365692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).