(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

C13H19N3O3 — CID 98533468

IUPAC(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H19N3O3/c1-7-5-16(6-11(7)13(18)19)12(17)4-10-8(2)14-15-9(10)3/h7,11H,4-6H2,1-3H3,(H,14,15)(H,18,19)/t7-,11-/m1/s1
InChIKeyNPHLCFJKOHCURY-RDDDGLTNSA-N
MW265.31 g/mol
LogP0.75
Rot. Bonds3

About (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98533468) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98533468
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H19N3O3/c1-7-5-16(6-11(7)13(18)19)12(17)4-10-8(2)14-15-9(10)3/h7,11H,4-6H2,1-3H3,(H,14,15)(H,18,19)/t7-,11-/m1/s1
InChIKeyNPHLCFJKOHCURY-RDDDGLTNSA-N
XLogP0.75
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110126473
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-fluoroethoxy)azetidin-1-yl]ethanone
CID 126833984
N-[(3S,4R)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-propan-2-ylpyrrolidin-3-yl]methanesulfonamide
CID 133129853
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791600
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(4-hydroxyazepan-1-yl)ethanone
CID 131889726
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43359724
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]ethanone
CID 156603708
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(3S)-4-methyl-3-phenylpiperazin-1-yl]ethanone
CID 124990187
1-(4-cyclohexylpiperazin-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74238007
benzyl N-[1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]azetidin-3-yl]carbamate
CID 146024159
1-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 146084067
[(3S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]pyrrolidin-3-yl]methanesulfonamide
CID 125161180

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid (CID 98533468) is (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is NPHLCFJKOHCURY-RDDDGLTNSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7-5-16(6-11(7)13(18)19)12(17)4-10-8(2)14-15-9(10)3/h7,11H,4-6H2,1-3H3,(H,14,15)(H,18,19)/t7-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98533468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).