1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

C13H18ClN3O3 — CID 119256951

IUPAC1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(CC(=O)N2CCC(C)(C(=O)O)C2)c(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-8-11(14)9(2)17(15-8)6-10(18)16-5-4-13(3,7-16)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyONOXLCGCAGNULQ-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.48
Rot. Bonds3

About 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256951) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256951
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(CC(=O)N2CCC(C)(C(=O)O)C2)c(C)c1Cl
InChIInChI=1S/C13H18ClN3O3/c1-8-11(14)9(2)17(15-8)6-10(18)16-5-4-13(3,7-16)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyONOXLCGCAGNULQ-UHFFFAOYSA-N
XLogP1.48
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 56796265
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 110023388
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
(3S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 95020300
1-(4-aminobutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144724
3-methylpyrrolidine-1,3-dicarboxylic acid
CID 23111893
1-[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
CID 133118417
3-methyl-1-[2-(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 63146266
3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257047
(3R)-4-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]morpholine-3-carboxylic acid
CID 125152719
1-(6-aminohexanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165176

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256951) is 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nn(CC(=O)N2CCC(C)(C(=O)O)C2)c(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ONOXLCGCAGNULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-8-11(14)9(2)17(15-8)6-10(18)16-5-4-13(3,7-16)12(19)20/h4-7H2,1-3H3,(H,19,20).
What are the key properties of 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 299.76 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).