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

C8H13N3O2 — CID 175002567

IUPAC3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
SMILESCn1ccc(C(C)(N)CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-8(9,5-7(12)13)6-3-4-11(2)10-6/h3-4H,5,9H2,1-2H3,(H,12,13)
InChIKeyAPXXMCLWCRZOTQ-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.07
Rot. Bonds3

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

3-amino-3-(1-methylpyrazol-3-yl)butanoic acid (PubChem CID 175002567) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
PubChem CID175002567
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
SMILESCn1ccc(C(C)(N)CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-8(9,5-7(12)13)6-3-4-11(2)10-6/h3-4H,5,9H2,1-2H3,(H,12,13)
InChIKeyAPXXMCLWCRZOTQ-UHFFFAOYSA-N
XLogP0.07
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 ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
The IUPAC name of 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid (CID 175002567) is 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid is Cn1ccc(C(C)(N)CC(=O)O)n1.
What is the InChIKey of 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
The InChIKey is APXXMCLWCRZOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(9,5-7(12)13)6-3-4-11(2)10-6/h3-4H,5,9H2,1-2H3,(H,12,13).
What are the key properties of 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
3-amino-3-(1-methylpyrazol-3-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-methylpyrazol-3-yl)butanoic acid is sourced from PubChem (CID 175002567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).