7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid

C26H26BClN8O2 — CID 160911567

IUPAC7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid
SMILESCc1cc2nc(N)cc(-c3ccccc3)n2n1.Cc1cc2nc(N)cc(Cl)n2n1.OB(O)c1ccccc1
InChIInChI=1S/C13H12N4.C7H7ClN4.C6H7BO2/c1-9-7-13-15-12(14)8-11(17(13)16-9)10-5-3-2-4-6-10;1-4-2-7-10-6(9)3-5(8)12(7)11-4;8-7(9)6-4-2-1-3-5-6/h2-8H,1H3,(H2,14,15);2-3H,1H3,(H2,9,10);1-5,8-9H
InChIKeySQVWJAKUDSWBJF-UHFFFAOYSA-N
MW528.81 g/mol
LogP2.93
Rot. Bonds2

About 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid

7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid (PubChem CID 160911567) has the molecular formula C26H26BClN8O2 and a molecular weight of 528.81 g/mol. Its IUPAC name is 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid.

Molecular Properties

Compound Name7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid
PubChem CID160911567
Molecular FormulaC26H26BClN8O2
Molecular Weight528.81 g/mol
Exact Mass528.20
IUPAC Name7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid
SMILESCc1cc2nc(N)cc(-c3ccccc3)n2n1.Cc1cc2nc(N)cc(Cl)n2n1.OB(O)c1ccccc1
InChIInChI=1S/C13H12N4.C7H7ClN4.C6H7BO2/c1-9-7-13-15-12(14)8-11(17(13)16-9)10-5-3-2-4-6-10;1-4-2-7-10-6(9)3-5(8)12(7)11-4;8-7(9)6-4-2-1-3-5-6/h2-8H,1H3,(H2,14,15);2-3H,1H3,(H2,9,10);1-5,8-9H
InChIKeySQVWJAKUDSWBJF-UHFFFAOYSA-N
XLogP2.93
TPSA152.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.81
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5,7-diphenylpyrazolo[1,5-a]pyrimidine
CID 788729
2-ethenyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine
CID 152938807
7-chloro-2,5-dimethyl-6-phenylpyrazolo[1,5-a]pyrimidine
CID 82274571
5,7-bis(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 122364244
7-(3-fluorophenyl)-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidine
CID 170092780
7-chloro-2-methyl-5-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine;5,7-dichloro-2-methyl-[1,2,4]triazolo[1,5-c]pyrimidine;phenylboronic acid
CID 158562813
2-(5-amino-3-phenylpyrazol-1-yl)-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine
CID 139224884
7-chloro-2-methyl-5-(2-methylphenyl)pyrazolo[1,5-a]pyrimidine;ethane
CID 143251431
7-chloro-2,6-dimethylpyrazolo[1,5-a]pyrimidin-5-amine
CID 58206890
5-methyl-2-(4-methylphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine
CID 2900694
5-chloro-2,6,7-trimethylpyrazolo[1,5-a]pyrimidine
CID 88968275
5-[(2R)-1,2-dihydroxypropan-2-yl]-N-(2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-yl)pyridine-2-carboxamide
CID 51348474

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid?
The IUPAC name of 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid (CID 160911567) is 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid.
What is the SMILES notation for 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid?
The canonical SMILES for 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid is Cc1cc2nc(N)cc(-c3ccccc3)n2n1.Cc1cc2nc(N)cc(Cl)n2n1.OB(O)c1ccccc1.
What is the InChIKey of 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid?
The InChIKey is SQVWJAKUDSWBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4.C7H7ClN4.C6H7BO2/c1-9-7-13-15-12(14)8-11(17(13)16-9)10-5-3-2-4-6-10;1-4-2-7-10-6(9)3-5(8)12(7)11-4;8-7(9)6-4-2-1-3-5-6/h2-8H,1H3,(H2,14,15);2-3H,1H3,(H2,9,10);1-5,8-9H.
What are the key properties of 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid?
7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid has a molecular weight of 528.81 g/mol, XLogP of 2.93, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methylpyrazolo[1,5-a]pyrimidin-5-amine;2-methyl-7-phenylpyrazolo[1,5-a]pyrimidin-5-amine;phenylboronic acid is sourced from PubChem (CID 160911567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).