5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine

C7H12BN3O2 — CID 68545024

IUPAC5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine
SMILESCCn1ncc(N)c1B1OCCO1
InChIInChI=1S/C7H12BN3O2/c1-2-11-7(6(9)5-10-11)8-12-3-4-13-8/h5H,2-4,9H2,1H3
InChIKeyBHOBSJPJAFYXEV-UHFFFAOYSA-N
MW181.00 g/mol
LogP-0.77
Rot. Bonds2

About 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine

5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine (PubChem CID 68545024) has the molecular formula C7H12BN3O2 and a molecular weight of 181.00 g/mol. Its IUPAC name is 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine.

Molecular Properties

Compound Name5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine
PubChem CID68545024
Molecular FormulaC7H12BN3O2
Molecular Weight181.00 g/mol
Exact Mass181.10
IUPAC Name5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine
SMILESCCn1ncc(N)c1B1OCCO1
InChIInChI=1S/C7H12BN3O2/c1-2-11-7(6(9)5-10-11)8-12-3-4-13-8/h5H,2-4,9H2,1H3
InChIKeyBHOBSJPJAFYXEV-UHFFFAOYSA-N
XLogP-0.77
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.00
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)pyrazol-1-yl]ethanol
CID 68547617
1-ethyl-5-morpholin-4-ylpyrazol-4-amine
CID 145428294
5-(azepan-1-ylmethyl)-1-ethylpyrazol-4-amine
CID 117217892
1-ethyl-5-phenylpyrazol-4-amine
CID 105442691
5-(1,3-dihydroisoindol-2-ylmethyl)-1-ethylpyrazol-4-amine
CID 117217848
S-methyl 4-amino-1-ethylpyrazole-5-carbothioate
CID 117219174
(4-amino-1-ethylpyrazol-5-yl)-(3-methylmorpholin-4-yl)methanone
CID 65357095
1-(5-amino-1-ethylpyrazol-4-yl)ethanone
CID 119054334
1-ethyl-5-(4-methoxyphenyl)pyrazol-4-amine
CID 105471347
4-amino-1-ethyl-N-(2-morpholin-4-ylethyl)pyrazole-5-carboxamide
CID 65357279
4-amino-N-cyclopropyl-1-ethylpyrazole-5-carboxamide
CID 65356982
4-(4-amino-1-ethylpyrazole-5-carbonyl)-N-ethylmorpholine-3-carboxamide
CID 83099384

Frequently Asked Questions

What is the IUPAC name of 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine?
The IUPAC name of 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine (CID 68545024) is 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine.
What is the SMILES notation for 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine?
The canonical SMILES for 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine is CCn1ncc(N)c1B1OCCO1.
What is the InChIKey of 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine?
The InChIKey is BHOBSJPJAFYXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BN3O2/c1-2-11-7(6(9)5-10-11)8-12-3-4-13-8/h5H,2-4,9H2,1H3.
What are the key properties of 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine?
5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine has a molecular weight of 181.00 g/mol, XLogP of -0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3,2-dioxaborolan-2-yl)-1-ethylpyrazol-4-amine is sourced from PubChem (CID 68545024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).