[1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid

C10H9BBrN7O2 — CID 142411417

IUPAC[1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid
SMILESNc1nc(-n2cc(B(O)O)cn2)nc(-n2cccn2)c1Br
InChIInChI=1S/C10H9BBrN7O2/c12-7-8(13)16-10(17-9(7)18-3-1-2-14-18)19-5-6(4-15-19)11(20)21/h1-5,20-21H,(H2,13,16,17)
InChIKeyFQFAHUJVNOXVHX-UHFFFAOYSA-N
MW349.95 g/mol
LogP-1.13
Rot. Bonds3

About [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid

[1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid (PubChem CID 142411417) has the molecular formula C10H9BBrN7O2 and a molecular weight of 349.95 g/mol. Its IUPAC name is [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid
PubChem CID142411417
Molecular FormulaC10H9BBrN7O2
Molecular Weight349.95 g/mol
Exact Mass349.01
IUPAC Name[1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid
SMILESNc1nc(-n2cc(B(O)O)cn2)nc(-n2cccn2)c1Br
InChIInChI=1S/C10H9BBrN7O2/c12-7-8(13)16-10(17-9(7)18-3-1-2-14-18)19-5-6(4-15-19)11(20)21/h1-5,20-21H,(H2,13,16,17)
InChIKeyFQFAHUJVNOXVHX-UHFFFAOYSA-N
XLogP-1.13
TPSA127.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.95
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-methylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidin-4-amine
CID 53468045
5-bromo-2-pyrazol-1-yl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyrimidin-4-amine
CID 142411419
5-bromo-2-(3,5-dimethylpyrazol-1-yl)-6-pyrazol-1-ylpyrimidin-4-amine
CID 53468667
2-(6-amino-5-bromo-2-pyrazol-1-ylpyrimidin-4-yl)-3,4-dihydropyrazol-4-ol
CID 166656160
(1-phenylpyrazol-4-yl)boronic acid
CID 43145398
5-bromo-6-propan-2-yl-2-pyrazol-1-ylpyrimidin-4-amine
CID 53466957
4-(4-iodopyrazol-1-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80868896
5-bromo-6-chloro-2-(4-phenylpyrazol-1-yl)pyrimidin-4-amine
CID 90303712
6-[amino(methyl)amino]-5-bromo-2-pyrazol-1-ylpyrimidin-4-amine
CID 123979081
5-bromo-6-propan-2-yloxy-2-pyrazol-1-ylpyrimidin-4-amine;5-bromo-2-pyrazol-1-yl-6-(1,2,4-triazol-1-yl)pyrimidin-4-amine
CID 158700363
5-bromo-4-N-prop-2-ynyl-2-pyrazol-1-ylpyrimidine-4,6-diamine
CID 53467622
(6-pyrazol-1-yl-3-pyridinyl)boronic acid
CID 124707516

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid?
The IUPAC name of [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid (CID 142411417) is [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid.
What is the SMILES notation for [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid?
The canonical SMILES for [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid is Nc1nc(-n2cc(B(O)O)cn2)nc(-n2cccn2)c1Br.
What is the InChIKey of [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid?
The InChIKey is FQFAHUJVNOXVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BBrN7O2/c12-7-8(13)16-10(17-9(7)18-3-1-2-14-18)19-5-6(4-15-19)11(20)21/h1-5,20-21H,(H2,13,16,17).
What are the key properties of [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid?
[1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid has a molecular weight of 349.95 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-5-bromo-6-pyrazol-1-ylpyrimidin-2-yl)pyrazol-4-yl]boronic acid is sourced from PubChem (CID 142411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).