1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine

C16H22BN3O2 — CID 75486820

IUPAC1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1N
InChIInChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)12-8-6-11(7-9-12)13-10-14(18)20(5)19-13/h6-10H,18H2,1-5H3
InChIKeyRJIODSRBHXKYLG-UHFFFAOYSA-N
MW299.18 g/mol
LogP1.97
Rot. Bonds2

About 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine

1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine (PubChem CID 75486820) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol. Its IUPAC name is 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
PubChem CID75486820
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine
SMILESCn1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1N
InChIInChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)12-8-6-11(7-9-12)13-10-14(18)20(5)19-13/h6-10H,18H2,1-5H3
InChIKeyRJIODSRBHXKYLG-UHFFFAOYSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 51.97
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

1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 123741686
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-thiazole
CID 131627676
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
CID 67042001
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
4-[4-(4-aminophenyl)phenyl]aniline;1,4-dibromobenzene;sulfane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 161154538
3-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
CID 175118764
2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 151939850
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
3-(3,4-dichlorophenyl)-1-methylpyrazol-5-amine
CID 1471110
2-iodo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 148593131
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine?
The IUPAC name of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine (CID 75486820) is 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine is Cn1nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1N.
What is the InChIKey of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine?
The InChIKey is RJIODSRBHXKYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-15(2)16(3,4)22-17(21-15)12-8-6-11(7-9-12)13-10-14(18)20(5)19-13/h6-10H,18H2,1-5H3.
What are the key properties of 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine?
1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine has a molecular weight of 299.18 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-amine is sourced from PubChem (CID 75486820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).