N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine

C25H32BN3O2 — CID 140814421

IUPACN,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
SMILESCC1(C)OB(c2cnn(CCN(Cc3ccccc3)Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C25H32BN3O2/c1-24(2)25(3,4)31-26(30-24)23-17-27-29(20-23)16-15-28(18-21-11-7-5-8-12-21)19-22-13-9-6-10-14-22/h5-14,17,20H,15-16,18-19H2,1-4H3
InChIKeyGJARQWKDIIEWRV-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.88
Rot. Bonds8

About N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine

N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine (PubChem CID 140814421) has the molecular formula C25H32BN3O2 and a molecular weight of 417.36 g/mol. Its IUPAC name is N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
PubChem CID140814421
Molecular FormulaC25H32BN3O2
Molecular Weight417.36 g/mol
Exact Mass417.26
IUPAC NameN,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine
SMILESCC1(C)OB(c2cnn(CCN(Cc3ccccc3)Cc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C25H32BN3O2/c1-24(2)25(3,4)31-26(30-24)23-17-27-29(20-23)16-15-28(18-21-11-7-5-8-12-21)19-22-13-9-6-10-14-22/h5-14,17,20H,15-16,18-19H2,1-4H3
InChIKeyGJARQWKDIIEWRV-UHFFFAOYSA-N
XLogP3.88
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine?
The IUPAC name of N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine (CID 140814421) is N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine.
What is the SMILES notation for N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine?
The canonical SMILES for N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine is CC1(C)OB(c2cnn(CCN(Cc3ccccc3)Cc3ccccc3)c2)OC1(C)C.
What is the InChIKey of N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine?
The InChIKey is GJARQWKDIIEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BN3O2/c1-24(2)25(3,4)31-26(30-24)23-17-27-29(20-23)16-15-28(18-21-11-7-5-8-12-21)19-22-13-9-6-10-14-22/h5-14,17,20H,15-16,18-19H2,1-4H3.
What are the key properties of N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine?
N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine has a molecular weight of 417.36 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanamine is sourced from PubChem (CID 140814421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).