(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid

C6H12BN3O2 — CID 69090415

IUPAC(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid
SMILESCC(C)n1nc(N)cc1B(O)O
InChIInChI=1S/C6H12BN3O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4,11-12H,1-2H3,(H2,8,9)
InChIKeyPWOFHPDDEOVGIQ-UHFFFAOYSA-N
MW168.99 g/mol
LogP-1.27
Rot. Bonds2

About (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid

(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid (PubChem CID 69090415) has the molecular formula C6H12BN3O2 and a molecular weight of 168.99 g/mol. Its IUPAC name is (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid.

Molecular Properties

Compound Name(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid
PubChem CID69090415
Molecular FormulaC6H12BN3O2
Molecular Weight168.99 g/mol
Exact Mass169.10
IUPAC Name(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid
SMILESCC(C)n1nc(N)cc1B(O)O
InChIInChI=1S/C6H12BN3O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4,11-12H,1-2H3,(H2,8,9)
InChIKeyPWOFHPDDEOVGIQ-UHFFFAOYSA-N
XLogP-1.27
TPSA84.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid?
The IUPAC name of (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid (CID 69090415) is (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid.
What is the SMILES notation for (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid?
The canonical SMILES for (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid is CC(C)n1nc(N)cc1B(O)O.
What is the InChIKey of (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid?
The InChIKey is PWOFHPDDEOVGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BN3O2/c1-4(2)10-5(7(11)12)3-6(8)9-10/h3-4,11-12H,1-2H3,(H2,8,9).
What are the key properties of (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid?
(3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid has a molecular weight of 168.99 g/mol, XLogP of -1.27, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-propan-2-ylpyrazol-5-yl)boronic acid is sourced from PubChem (CID 69090415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).