3-(3-amino-1-methylpyrazol-4-yl)butanoic acid

C8H13N3O2 — CID 175005454

IUPAC3-(3-amino-1-methylpyrazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1cn(C)nc1N
InChIInChI=1S/C8H13N3O2/c1-5(3-7(12)13)6-4-11(2)10-8(6)9/h4-5H,3H2,1-2H3,(H2,9,10)(H,12,13)
InChIKeyABCIYLGOWKNZML-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.58
Rot. Bonds3

About 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid

3-(3-amino-1-methylpyrazol-4-yl)butanoic acid (PubChem CID 175005454) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3-(3-amino-1-methylpyrazol-4-yl)butanoic acid
PubChem CID175005454
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-(3-amino-1-methylpyrazol-4-yl)butanoic acid
SMILESCC(CC(=O)O)c1cn(C)nc1N
InChIInChI=1S/C8H13N3O2/c1-5(3-7(12)13)6-4-11(2)10-8(6)9/h4-5H,3H2,1-2H3,(H2,9,10)(H,12,13)
InChIKeyABCIYLGOWKNZML-UHFFFAOYSA-N
XLogP0.58
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid?
The IUPAC name of 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid (CID 175005454) is 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid is CC(CC(=O)O)c1cn(C)nc1N.
What is the InChIKey of 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid?
The InChIKey is ABCIYLGOWKNZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5(3-7(12)13)6-4-11(2)10-8(6)9/h4-5H,3H2,1-2H3,(H2,9,10)(H,12,13).
What are the key properties of 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid?
3-(3-amino-1-methylpyrazol-4-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-1-methylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 175005454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).