(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid

C8H13N3O2 — CID 124709590

IUPAC(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)n1nc(N)cc1C
InChIInChI=1S/C8H13N3O2/c1-3-6(8(12)13)11-5(2)4-7(9)10-11/h4,6H,3H2,1-2H3,(H2,9,10)(H,12,13)/t6-/m0/s1
InChIKeyMIVJWJLCKXANLL-LURJTMIESA-N
MW183.21 g/mol
LogP0.81
Rot. Bonds3

About (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid

(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid (PubChem CID 124709590) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid
PubChem CID124709590
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid
SMILESCC[C@@H](C(=O)O)n1nc(N)cc1C
InChIInChI=1S/C8H13N3O2/c1-3-6(8(12)13)11-5(2)4-7(9)10-11/h4,6H,3H2,1-2H3,(H2,9,10)(H,12,13)/t6-/m0/s1
InChIKeyMIVJWJLCKXANLL-LURJTMIESA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid?
The IUPAC name of (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid (CID 124709590) is (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid is CC[C@@H](C(=O)O)n1nc(N)cc1C.
What is the InChIKey of (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid?
The InChIKey is MIVJWJLCKXANLL-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N3O2/c1-3-6(8(12)13)11-5(2)4-7(9)10-11/h4,6H,3H2,1-2H3,(H2,9,10)(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid?
(2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-amino-5-methylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 124709590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).