(3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid

C8H15BN2O2 — CID 11286833

IUPAC(3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid
SMILESCCCn1nc(C)c(B(O)O)c1C
InChIInChI=1S/C8H15BN2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h12-13H,4-5H2,1-3H3
InChIKeyKREBVRXZNKKJRB-UHFFFAOYSA-N
MW182.03 g/mol
LogP-0.41
Rot. Bonds3

About (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid

(3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid (PubChem CID 11286833) has the molecular formula C8H15BN2O2 and a molecular weight of 182.03 g/mol. Its IUPAC name is (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid.

Molecular Properties

Compound Name(3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid
PubChem CID11286833
Molecular FormulaC8H15BN2O2
Molecular Weight182.03 g/mol
Exact Mass182.12
IUPAC Name(3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid
SMILESCCCn1nc(C)c(B(O)O)c1C
InChIInChI=1S/C8H15BN2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h12-13H,4-5H2,1-3H3
InChIKeyKREBVRXZNKKJRB-UHFFFAOYSA-N
XLogP-0.41
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.03
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid?
The IUPAC name of (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid (CID 11286833) is (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid.
What is the SMILES notation for (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid?
The canonical SMILES for (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid is CCCn1nc(C)c(B(O)O)c1C.
What is the InChIKey of (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid?
The InChIKey is KREBVRXZNKKJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h12-13H,4-5H2,1-3H3.
What are the key properties of (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid?
(3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid has a molecular weight of 182.03 g/mol, XLogP of -0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1-propylpyrazol-4-yl)boronic acid is sourced from PubChem (CID 11286833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).