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

C15H28BN3O2 — CID 70868332

IUPACN-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
SMILESCCC(CCNC)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H28BN3O2/c1-7-13(8-9-17-6)19-11-12(10-18-19)16-20-14(2,3)15(4,5)21-16/h10-11,13,17H,7-9H2,1-6H3
InChIKeyMMCCXBCSSPHGSJ-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.74
Rot. Bonds6

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

N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine (PubChem CID 70868332) has the molecular formula C15H28BN3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
PubChem CID70868332
Molecular FormulaC15H28BN3O2
Molecular Weight293.22 g/mol
Exact Mass293.23
IUPAC NameN-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine
SMILESCCC(CCNC)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C15H28BN3O2/c1-7-13(8-9-17-6)19-11-12(10-18-19)16-20-14(2,3)15(4,5)21-16/h10-11,13,17H,7-9H2,1-6H3
InChIKeyMMCCXBCSSPHGSJ-UHFFFAOYSA-N
XLogP1.74
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.74
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-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824969
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]butan-2-ol
CID 123868191
4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-1-propan-2-ylpyrazole
CID 174032713
N,N-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
CID 172738407
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917
ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate
CID 59492972
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 2759392
bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092
1-ethyl-4-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164531176
4-(methylamino)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]butane-1,2-diol
CID 171891256
2,2-dimethyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]propanamide
CID 165152497
1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 67812664

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine?
The IUPAC name of N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine (CID 70868332) is N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine.
What is the SMILES notation for N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine?
The canonical SMILES for N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine is CCC(CCNC)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine?
The InChIKey is MMCCXBCSSPHGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BN3O2/c1-7-13(8-9-17-6)19-11-12(10-18-19)16-20-14(2,3)15(4,5)21-16/h10-11,13,17H,7-9H2,1-6H3.
What are the key properties of N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine?
N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine has a molecular weight of 293.22 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentan-1-amine is sourced from PubChem (CID 70868332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).