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

C13H19N3O4 — CID 43359724

IUPAC1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C13H19N3O4/c1-7-10(8(2)15-14-7)5-12(17)16-6-9(20-3)4-11(16)13(18)19/h9,11H,4-6H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyMPJBCSFWGNNJQS-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.27
Rot. Bonds4

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

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 43359724) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID43359724
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Cc2c(C)n[nH]c2C)C1
InChIInChI=1S/C13H19N3O4/c1-7-10(8(2)15-14-7)5-12(17)16-6-9(20-3)4-11(16)13(18)19/h9,11H,4-6H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyMPJBCSFWGNNJQS-UHFFFAOYSA-N
XLogP0.27
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-ethylpiperidine-2-carboxylic acid
CID 114427118
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432921
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2S,4S)-4-methoxy-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 128989723
(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98533468
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63791600
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43359751
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
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-fluoroethoxy)azetidin-1-yl]ethanone
CID 126833984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 43359724) is 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Cc2c(C)n[nH]c2C)C1.
What is the InChIKey of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is MPJBCSFWGNNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-7-10(8(2)15-14-7)5-12(17)16-6-9(20-3)4-11(16)13(18)19/h9,11H,4-6H2,1-3H3,(H,14,15)(H,18,19).
What are the key properties of 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43359724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).