(2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid

C12H17N3O3 — CID 28742513

IUPAC(2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7-10(8(2)14(3)13-7)11(16)15-6-4-5-9(15)12(17)18/h9H,4-6H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyRFUVTVXCBPUGDZ-VIFPVBQESA-N
MW251.29 g/mol
LogP0.73
Rot. Bonds2

About (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 28742513) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID28742513
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCc1nn(C)c(C)c1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7-10(8(2)14(3)13-7)11(16)15-6-4-5-9(15)12(17)18/h9H,4-6H2,1-3H3,(H,17,18)/t9-/m0/s1
InChIKeyRFUVTVXCBPUGDZ-VIFPVBQESA-N
XLogP0.73
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid (CID 28742513) is (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid is Cc1nn(C)c(C)c1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RFUVTVXCBPUGDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-10(8(2)14(3)13-7)11(16)15-6-4-5-9(15)12(17)18/h9H,4-6H2,1-3H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 28742513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).