3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

C17H20N4O3 — CID 119256236

IUPAC3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCc2nncn2-c2ccccc2)C1
InChIInChI=1S/C17H20N4O3/c1-17(16(23)24)9-10-20(11-17)15(22)8-7-14-19-18-12-21(14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,23,24)
InChIKeyMPZZJXZNVJRVSL-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.52
Rot. Bonds5

About 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256236) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256236
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CCc2nncn2-c2ccccc2)C1
InChIInChI=1S/C17H20N4O3/c1-17(16(23)24)9-10-20(11-17)15(22)8-7-14-19-18-12-21(14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,23,24)
InChIKeyMPZZJXZNVJRVSL-UHFFFAOYSA-N
XLogP1.52
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124594058
1-[(2S)-2-methylpiperazin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124571312
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592278
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124592280
(3S)-3-methyl-1-(3-phenylimidazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695532
3-methyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256480
(3S)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698663
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-3-(4-phenyl-1,2,4-triazol-3-yl)propan-1-one
CID 124595415
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
1-(1-benzyl-6-oxopyridazine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256456

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119256236) is 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CCc2nncn2-c2ccccc2)C1.
What is the InChIKey of 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MPZZJXZNVJRVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-17(16(23)24)9-10-20(11-17)15(22)8-7-14-19-18-12-21(14)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,23,24).
What are the key properties of 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(4-phenyl-1,2,4-triazol-3-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).