N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine

C40H59B2N5O3 — CID 123786359

IUPACN-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine
SMILESCCn1cc(-c2ccc(B3OC(C)(C)C(C)(CCCC(C)CCCC(C)(C)OB(NC)c4ccc(-c5cnn(C(C)C)c5)cc4)O3)cc2)cn1
InChIInChI=1S/C40H59B2N5O3/c1-11-46-28-34(26-44-46)32-18-22-37(23-19-32)42-49-39(7,8)40(9,50-42)25-13-15-31(4)14-12-24-38(5,6)48-41(43-10)36-20-16-33(17-21-36)35-27-45-47(29-35)30(2)3/h16-23,26-31,43H,11-15,24-25H2,1-10H3
InChIKeyKJCUKBQUIDEROY-UHFFFAOYSA-N
MW679.57 g/mol
LogP7.68
Rot. Bonds17

About N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine

N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine (PubChem CID 123786359) has the molecular formula C40H59B2N5O3 and a molecular weight of 679.57 g/mol. Its IUPAC name is N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine.

Molecular Properties

Compound NameN-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine
PubChem CID123786359
Molecular FormulaC40H59B2N5O3
Molecular Weight679.57 g/mol
Exact Mass679.48
IUPAC NameN-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine
SMILESCCn1cc(-c2ccc(B3OC(C)(C)C(C)(CCCC(C)CCCC(C)(C)OB(NC)c4ccc(-c5cnn(C(C)C)c5)cc4)O3)cc2)cn1
InChIInChI=1S/C40H59B2N5O3/c1-11-46-28-34(26-44-46)32-18-22-37(23-19-32)42-49-39(7,8)40(9,50-42)25-13-15-31(4)14-12-24-38(5,6)48-41(43-10)36-20-16-33(17-21-36)35-27-45-47(29-35)30(2)3/h16-23,26-31,43H,11-15,24-25H2,1-10H3
InChIKeyKJCUKBQUIDEROY-UHFFFAOYSA-N
XLogP7.68
TPSA75.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.57
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine with MolForge

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Related Compounds

1-Isopropyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1H-pyrazole
CID 90113244
1-Ethyl-4-[4-[4,4,5-trimethyl-5-[4-methyl-7-[4,5,5-trimethyl-2-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]-1,3,2-dioxaborolan-4-yl]heptyl]-1,3,2-dioxaborolan-2-yl]phenyl]pyrazole
CID 144611858
1-Cyclopentyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole
CID 144930281
3-Methyl-1-(1-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;5-methyl-1-(1-phenylethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160274242
[4-(1,3-Dimethylpyrazol-4-yl)phenyl]methanamine;1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161922361
1-[Oxan-4-yl(phenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164124358
4-Phenyl-1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole
CID 113249601
3-(1-Isopropyl-4-pyrazolyl)phenylboronic acid pinacol ester
CID 170907218

Frequently Asked Questions

What is the IUPAC name of N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine?
The IUPAC name of N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine (CID 123786359) is N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine.
What is the SMILES notation for N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine?
The canonical SMILES for N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine is CCn1cc(-c2ccc(B3OC(C)(C)C(C)(CCCC(C)CCCC(C)(C)OB(NC)c4ccc(-c5cnn(C(C)C)c5)cc4)O3)cc2)cn1.
What is the InChIKey of N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine?
The InChIKey is KJCUKBQUIDEROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59B2N5O3/c1-11-46-28-34(26-44-46)32-18-22-37(23-19-32)42-49-39(7,8)40(9,50-42)25-13-15-31(4)14-12-24-38(5,6)48-41(43-10)36-20-16-33(17-21-36)35-27-45-47(29-35)30(2)3/h16-23,26-31,43H,11-15,24-25H2,1-10H3.
What are the key properties of N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine?
N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine has a molecular weight of 679.57 g/mol, XLogP of 7.68, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[9-[2-[4-(1-ethylpyrazol-4-yl)phenyl]-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]-2,6-dimethylnonan-2-yl]oxy-[4-(1-propan-2-ylpyrazol-4-yl)phenyl]boranyl]methanamine is sourced from PubChem (CID 123786359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).