N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine

C24H36BN3O3 — CID 135055100

IUPACN,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine
SMILESCC/C(=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1)c1cnn(OCCCN(C)C)c1
InChIInChI=1S/C24H36BN3O3/c1-8-21(20-17-26-28(18-20)29-16-12-15-27(6)7)22(19-13-10-9-11-14-19)25-30-23(2,3)24(4,5)31-25/h9-11,13-14,17-18H,8,12,15-16H2,1-7H3/b22-21-
InChIKeyBWQBXQUODYLUTA-DQRAZIAOSA-N
MW425.38 g/mol
LogP4.22
Rot. Bonds9

About N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine

N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine (PubChem CID 135055100) has the molecular formula C24H36BN3O3 and a molecular weight of 425.38 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine
PubChem CID135055100
Molecular FormulaC24H36BN3O3
Molecular Weight425.38 g/mol
Exact Mass425.28
IUPAC NameN,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine
SMILESCC/C(=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1)c1cnn(OCCCN(C)C)c1
InChIInChI=1S/C24H36BN3O3/c1-8-21(20-17-26-28(18-20)29-16-12-15-27(6)7)22(19-13-10-9-11-14-19)25-30-23(2,3)24(4,5)31-25/h9-11,13-14,17-18H,8,12,15-16H2,1-7H3/b22-21-
InChIKeyBWQBXQUODYLUTA-DQRAZIAOSA-N
XLogP4.22
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine with MolForge

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Related Compounds

3-[4-[(Z)-2-(2-fluorophenyl)-1-phenylbut-1-enyl]pyrazol-1-yl]oxy-N,N-dimethylpropan-1-amine
CID 135055861
4-[1-fluoro-4-phenoxy-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1-methylpyrazole
CID 171113229
(E)-N,N-dibenzyl-2,3-diphenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 156693279
2-[(E)-1,3-diphenylpent-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46220785
tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane
CID 71714704
3-[4-[(Z)-1-(4-iodophenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 67686127
ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 138976356
2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114611
1-(2-phenylmethoxyethyl)-4-[1,3,3,3-tetrafluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113787
4-[(Z)-1-[5-[2-(dimethylamino)ethoxy]pyrimidin-2-yl]-2-phenylbut-1-enyl]phenol;hydrochloride
CID 71617027
N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815113
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine (CID 135055100) is N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine is CC/C(=C(/B1OC(C)(C)C(C)(C)O1)c1ccccc1)c1cnn(OCCCN(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
The InChIKey is BWQBXQUODYLUTA-DQRAZIAOSA-N. The full InChI is InChI=1S/C24H36BN3O3/c1-8-21(20-17-26-28(18-20)29-16-12-15-27(6)7)22(19-13-10-9-11-14-19)25-30-23(2,3)24(4,5)31-25/h9-11,13-14,17-18H,8,12,15-16H2,1-7H3/b22-21-.
What are the key properties of N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine?
N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine has a molecular weight of 425.38 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[(E)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]pyrazol-1-yl]oxypropan-1-amine is sourced from PubChem (CID 135055100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).