(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

C13H21N3O2 — CID 114086418

IUPAC(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1C(C)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-8-5-16(7-11(8)13(17)18)10(3)12-6-15(4)14-9(12)2/h6,8,10-11H,5,7H2,1-4H3,(H,17,18)/t8-,10?,11-/m1/s1
InChIKeyDEAMYZSJEAEXKK-OZVHHXTHSA-N
MW251.33 g/mol
LogP1.44
Rot. Bonds3

About (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 114086418) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID114086418
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1C(C)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-8-5-16(7-11(8)13(17)18)10(3)12-6-15(4)14-9(12)2/h6,8,10-11H,5,7H2,1-4H3,(H,17,18)/t8-,10?,11-/m1/s1
InChIKeyDEAMYZSJEAEXKK-OZVHHXTHSA-N
XLogP1.44
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(1,3-dimethylpyrazol-4-yl)ethyl]morpholine-2-carboxylic acid
CID 65197311
4-[1-(1,3-dimethylpyrazol-4-yl)ethyl-ethylamino]oxolane-3-carboxylic acid
CID 66245332
1-[1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]pyrrolidin-3-yl]ethanamine
CID 103975488
1-[1-(2,6-difluorophenyl)ethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 65063566
4-methyl-1-[1-(4-methylsulfonylphenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65063045
tert-butyl N-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]carbamate
CID 107236845
(3R)-3-amino-3-(1,3-dimethylpyrazol-4-yl)propanoic acid
CID 83089212
(1R,2R,3R,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805817
(1R,2R,3S,4R)-3-[[(1S)-1-(1,3-dimethylpyrazol-4-yl)ethyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124805818
3-(1,3-dimethylpyrazol-4-yl)butan-2-ol
CID 66436534
1-(1,3-dimethylpyrazol-4-yl)-2-methylpropan-1-ol
CID 83090041
N-cyclopropyl-2-[1-(1,3-dimethylpyrazol-4-yl)ethylamino]acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 114086418) is (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1nn(C)cc1C(C)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DEAMYZSJEAEXKK-OZVHHXTHSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-8-5-16(7-11(8)13(17)18)10(3)12-6-15(4)14-9(12)2/h6,8,10-11H,5,7H2,1-4H3,(H,17,18)/t8-,10?,11-/m1/s1.
What are the key properties of (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).