[(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate

C25H30BN3O4 — CID 70819253

IUPAC[(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C25H30BN3O4/c1-17(18-10-8-7-9-11-18)31-23(30)28-22-21(16-27-29(22)6)19-12-14-20(15-13-19)26-32-24(2,3)25(4,5)33-26/h7-17H,1-6H3,(H,28,30)/t17-/m1/s1
InChIKeyPPPXYUDVYKFRGI-QGZVFWFLSA-N
MW447.34 g/mol
LogP4.70
Rot. Bonds5

About [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate

[(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate (PubChem CID 70819253) has the molecular formula C25H30BN3O4 and a molecular weight of 447.34 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate
PubChem CID70819253
Molecular FormulaC25H30BN3O4
Molecular Weight447.34 g/mol
Exact Mass447.23
IUPAC Name[(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate
SMILESC[C@@H](OC(=O)Nc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cnn1C)c1ccccc1
InChIInChI=1S/C25H30BN3O4/c1-17(18-10-8-7-9-11-18)31-23(30)28-22-21(16-27-29(22)6)19-12-14-20(15-13-19)26-32-24(2,3)25(4,5)33-26/h7-17H,1-6H3,(H,28,30)/t17-/m1/s1
InChIKeyPPPXYUDVYKFRGI-QGZVFWFLSA-N
XLogP4.70
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate (CID 70819253) is [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate is C[C@@H](OC(=O)Nc1c(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cnn1C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate?
The InChIKey is PPPXYUDVYKFRGI-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H30BN3O4/c1-17(18-10-8-7-9-11-18)31-23(30)28-22-21(16-27-29(22)6)19-12-14-20(15-13-19)26-32-24(2,3)25(4,5)33-26/h7-17H,1-6H3,(H,28,30)/t17-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate?
[(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate has a molecular weight of 447.34 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[1-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 70819253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).