3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid

C12H19N3O3 — CID 43360913

IUPAC3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1nn(C)c(C)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(5-12(17)18)13-11(16)6-10-8(2)14-15(4)9(10)3/h7H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyJJMCEHBWTDFXSH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.56
Rot. Bonds5

About 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid

3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid (PubChem CID 43360913) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
PubChem CID43360913
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1nn(C)c(C)c1CC(=O)NC(C)CC(=O)O
InChIInChI=1S/C12H19N3O3/c1-7(5-12(17)18)13-11(16)6-10-8(2)14-15(4)9(10)3/h7H,5-6H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyJJMCEHBWTDFXSH-UHFFFAOYSA-N
XLogP0.56
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]pentanoic acid
CID 78975678
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
ethyl 2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoate
CID 61342578
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
N-[2-(methylamino)propyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide;dihydrochloride
CID 120828294
N-(1-pyridin-4-ylethyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 42929090
N-(3-methylbutyl)-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 110695387
2-methyl-2-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]propanoic acid
CID 61261702
N-[(2S)-butan-2-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94532619
N-[(4-methylphenyl)-phenylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51295081
N-(1-aminopropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 110834085
N-propyl-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60705335

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid (CID 43360913) is 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid is Cc1nn(C)c(C)c1CC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
The InChIKey is JJMCEHBWTDFXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(5-12(17)18)13-11(16)6-10-8(2)14-15(4)9(10)3/h7H,5-6H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid?
3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43360913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).