4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid

C15H17N3O5 — CID 22281912

IUPAC4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid
SMILESCn1nc(OCCCC(=O)O)c(-c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C15H17N3O5/c1-18-14(16)13(15(17-18)21-6-2-3-12(19)20)9-4-5-10-11(7-9)23-8-22-10/h4-5,7H,2-3,6,8,16H2,1H3,(H,19,20)
InChIKeyJBPWROIATYJSIE-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.64
Rot. Bonds6

About 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid

4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid (PubChem CID 22281912) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid
PubChem CID22281912
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid
SMILESCn1nc(OCCCC(=O)O)c(-c2ccc3c(c2)OCO3)c1N
InChIInChI=1S/C15H17N3O5/c1-18-14(16)13(15(17-18)21-6-2-3-12(19)20)9-4-5-10-11(7-9)23-8-22-10/h4-5,7H,2-3,6,8,16H2,1H3,(H,19,20)
InChIKeyJBPWROIATYJSIE-UHFFFAOYSA-N
XLogP1.64
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid?
The IUPAC name of 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid (CID 22281912) is 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid.
What is the SMILES notation for 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid?
The canonical SMILES for 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid is Cn1nc(OCCCC(=O)O)c(-c2ccc3c(c2)OCO3)c1N.
What is the InChIKey of 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid?
The InChIKey is JBPWROIATYJSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-18-14(16)13(15(17-18)21-6-2-3-12(19)20)9-4-5-10-11(7-9)23-8-22-10/h4-5,7H,2-3,6,8,16H2,1H3,(H,19,20).
What are the key properties of 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid?
4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid has a molecular weight of 319.32 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-4-(1,3-benzodioxol-5-yl)-1-methylpyrazol-3-yl]oxybutanoic acid is sourced from PubChem (CID 22281912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).