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

C13H20N4O3 — CID 115991358

IUPAC1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-9-10(7-16(3)15-9)6-14-12(20)17-5-4-13(2,8-17)11(18)19/h7H,4-6,8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyMQZKTVRUVHHKCU-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.73
Rot. Bonds3

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

1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 115991358) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID115991358
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1CNC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H20N4O3/c1-9-10(7-16(3)15-9)6-14-12(20)17-5-4-13(2,8-17)11(18)19/h7H,4-6,8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyMQZKTVRUVHHKCU-UHFFFAOYSA-N
XLogP0.73
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 103955881
1-[(4-chloro-2,5-difluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122012352
3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147322
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
3-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 114184272
3-methyl-1-[(3-methyl-4-pyridinyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 114701416
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
1-[(2-cyclobutyloxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122002784
N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide;ethane
CID 142558548
3-methyl-1-[(3-phenylmethoxy-4-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122013955

Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 115991358) is 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1nn(C)cc1CNC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MQZKTVRUVHHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-9-10(7-16(3)15-9)6-14-12(20)17-5-4-13(2,8-17)11(18)19/h7H,4-6,8H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115991358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).