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

C11H17N3O3 — CID 43648238

IUPAC2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1nc(C)cc1C)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-4-9(11(16)17)12-10(15)6-14-8(3)5-7(2)13-14/h5,9H,4,6H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyDRQDSAHBCHEMJG-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.48
Rot. Bonds5

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

2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid (PubChem CID 43648238) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
PubChem CID43648238
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)Cn1nc(C)cc1C)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-4-9(11(16)17)12-10(15)6-14-8(3)5-7(2)13-14/h5,9H,4,6H2,1-3H3,(H,12,15)(H,16,17)
InChIKeyDRQDSAHBCHEMJG-UHFFFAOYSA-N
XLogP0.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 43648215
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]propanoic acid
CID 43648205
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
(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
(2S)-2-[[2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 120695239
2-(3,5-dimethylpyrazol-1-yl)-N-hex-5-yn-3-ylacetamide
CID 115647178
2-[3-(3,5-dimethylpyrazol-1-yl)propanoylamino]-3-hydroxypropanoic acid
CID 43357762
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-ethylbutanoic acid
CID 79807385
N-(1-aminohexan-2-yl)-2-(3,5-dimethylpyrazol-1-yl)acetamide;dihydrochloride
CID 119665033
1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
CID 4290547
N-butan-2-yl-2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]acetamide
CID 19516578

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid (CID 43648238) is 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid is CCC(NC(=O)Cn1nc(C)cc1C)C(=O)O.
What is the InChIKey of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is DRQDSAHBCHEMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-9(11(16)17)12-10(15)6-14-8(3)5-7(2)13-14/h5,9H,4,6H2,1-3H3,(H,12,15)(H,16,17).
What are the key properties of 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid?
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43648238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).