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

C11H17N3O3 — CID 43170756

IUPAC4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NCCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-7-9(8(2)14-13-7)6-10(15)12-5-3-4-11(16)17/h3-6H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyMOVLWWBSDJXJKE-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.55
Rot. Bonds6

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

4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid (PubChem CID 43170756) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid
PubChem CID43170756
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid
SMILESCc1n[nH]c(C)c1CC(=O)NCCCC(=O)O
InChIInChI=1S/C11H17N3O3/c1-7-9(8(2)14-13-7)6-10(15)12-5-3-4-11(16)17/h3-6H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
InChIKeyMOVLWWBSDJXJKE-UHFFFAOYSA-N
XLogP0.55
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid (CID 43170756) is 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid is Cc1n[nH]c(C)c1CC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid?
The InChIKey is MOVLWWBSDJXJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-7-9(8(2)14-13-7)6-10(15)12-5-3-4-11(16)17/h3-6H2,1-2H3,(H,12,15)(H,13,14)(H,16,17).
What are the key properties of 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid?
4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43170756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).