3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid

C18H23N3O3 — CID 75428850

IUPAC3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C)n(CC(=O)N(Cc2ccccc2)CC(C)C(=O)O)n1
InChIInChI=1S/C18H23N3O3/c1-13(18(23)24)10-20(11-16-7-5-4-6-8-16)17(22)12-21-15(3)9-14(2)19-21/h4-9,13H,10-12H2,1-3H3,(H,23,24)
InChIKeyIQUNZYSFJNUVLR-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.25
Rot. Bonds7

About 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid

3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 75428850) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid
PubChem CID75428850
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C)n(CC(=O)N(Cc2ccccc2)CC(C)C(=O)O)n1
InChIInChI=1S/C18H23N3O3/c1-13(18(23)24)10-20(11-16-7-5-4-6-8-16)17(22)12-21-15(3)9-14(2)19-21/h4-9,13H,10-12H2,1-3H3,(H,23,24)
InChIKeyIQUNZYSFJNUVLR-UHFFFAOYSA-N
XLogP2.25
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N,N-bis(2-methylpropyl)acetamide
CID 102322542
(2S)-3-[benzyl(propanoyl)amino]-2-methylpropanoic acid
CID 95537487
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347603
2-(3,5-dimethylpyrazol-1-yl)-N-[(4-hydroxyphenyl)methyl]-N-methylacetamide
CID 60966990
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
(2R)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
CID 845395
3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075415
2-methyl-3-[(4-methylphenyl)methyl-propanoylamino]propanoic acid
CID 82323323
2-methyl-3-[propanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323325
(2R)-2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 79011206
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-methylbutanoic acid
CID 43648199
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid (CID 75428850) is 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid is Cc1cc(C)n(CC(=O)N(Cc2ccccc2)CC(C)C(=O)O)n1.
What is the InChIKey of 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is IQUNZYSFJNUVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-13(18(23)24)10-20(11-16-7-5-4-6-8-16)17(22)12-21-15(3)9-14(2)19-21/h4-9,13H,10-12H2,1-3H3,(H,23,24).
What are the key properties of 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid?
3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 329.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 75428850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).