(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

C13H19N3O3 — CID 138037284

IUPAC(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2cnn(C)c2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9-6-16(8-13(9,2)12(18)19)11(17)4-10-5-14-15(3)7-10/h5,7,9H,4,6,8H2,1-3H3,(H,18,19)/t9-,13-/m1/s1
InChIKeyJDNIIWJMTMUWSN-NOZJJQNGSA-N
MW265.31 g/mol
LogP0.53
Rot. Bonds3

About (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid

(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 138037284) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID138037284
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2cnn(C)c2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9-6-16(8-13(9,2)12(18)19)11(17)4-10-5-14-15(3)7-10/h5,7,9H,4,6,8H2,1-3H3,(H,18,19)/t9-,13-/m1/s1
InChIKeyJDNIIWJMTMUWSN-NOZJJQNGSA-N
XLogP0.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,2-dimethylcyclopropyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 107003822
(3S,4S)-3,4-dimethyl-1-(5-methyl-1-pentan-3-ylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 138002794
2-[(4S)-1-[2-(1-methylpyrazol-4-yl)acetyl]azepan-4-yl]acetic acid
CID 129489196
1-(2-amino-1-methylcyclopentyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116607321
(3R,3aS,6aR)-2-[2-(1-methylpyrazol-4-yl)acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 166259203
1-cyclopentyl-2-(1-methylpyrazol-4-yl)ethanone
CID 62127487
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081
1-(2,2-dimethylcyclopentyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 107186715
1-(1-aminocyclohexyl)-2-(1-methylpyrazol-4-yl)ethanone
CID 116550574
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]oxolane-3-carboxylic acid
CID 103005136

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 138037284) is (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)Cc2cnn(C)c2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JDNIIWJMTMUWSN-NOZJJQNGSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9-6-16(8-13(9,2)12(18)19)11(17)4-10-5-14-15(3)7-10/h5,7,9H,4,6,8H2,1-3H3,(H,18,19)/t9-,13-/m1/s1.
What are the key properties of (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-dimethyl-1-[2-(1-methylpyrazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138037284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).