[1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid

C10H20BN3O2 — CID 11241606

IUPAC[1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid
SMILESCc1nn(CCCN(C)C)c(C)c1B(O)O
InChIInChI=1S/C10H20BN3O2/c1-8-10(11(15)16)9(2)14(12-8)7-5-6-13(3)4/h15-16H,5-7H2,1-4H3
InChIKeyPXLSBDSAYCLLPR-UHFFFAOYSA-N
MW225.10 g/mol
LogP-0.87
Rot. Bonds5

About [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid

[1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid (PubChem CID 11241606) has the molecular formula C10H20BN3O2 and a molecular weight of 225.10 g/mol. Its IUPAC name is [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid
PubChem CID11241606
Molecular FormulaC10H20BN3O2
Molecular Weight225.10 g/mol
Exact Mass225.16
IUPAC Name[1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid
SMILESCc1nn(CCCN(C)C)c(C)c1B(O)O
InChIInChI=1S/C10H20BN3O2/c1-8-10(11(15)16)9(2)14(12-8)7-5-6-13(3)4/h15-16H,5-7H2,1-4H3
InChIKeyPXLSBDSAYCLLPR-UHFFFAOYSA-N
XLogP-0.87
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
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 [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid?
The IUPAC name of [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid (CID 11241606) is [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid?
The canonical SMILES for [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid is Cc1nn(CCCN(C)C)c(C)c1B(O)O.
What is the InChIKey of [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid?
The InChIKey is PXLSBDSAYCLLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BN3O2/c1-8-10(11(15)16)9(2)14(12-8)7-5-6-13(3)4/h15-16H,5-7H2,1-4H3.
What are the key properties of [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid?
[1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid has a molecular weight of 225.10 g/mol, XLogP of -0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(dimethylamino)propyl]-3,5-dimethylpyrazol-4-yl]boronic acid is sourced from PubChem (CID 11241606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).