tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate

C21H32BN3O4 — CID 67582357

IUPACtert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILESCN1CC(B2OC(C)(C)C(C)(C)O2)C(c2cccc(NC(=O)OC(C)(C)C)c2)=N1
InChIInChI=1S/C21H32BN3O4/c1-19(2,3)27-18(26)23-15-11-9-10-14(12-15)17-16(13-25(8)24-17)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,26)
InChIKeyNTHFJERHBLDJEI-UHFFFAOYSA-N
MW401.32 g/mol
LogP4.15
Rot. Bonds3

About tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate

tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate (PubChem CID 67582357) has the molecular formula C21H32BN3O4 and a molecular weight of 401.32 g/mol. Its IUPAC name is tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
PubChem CID67582357
Molecular FormulaC21H32BN3O4
Molecular Weight401.32 g/mol
Exact Mass401.25
IUPAC Nametert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate
SMILESCN1CC(B2OC(C)(C)C(C)(C)O2)C(c2cccc(NC(=O)OC(C)(C)C)c2)=N1
InChIInChI=1S/C21H32BN3O4/c1-19(2,3)27-18(26)23-15-11-9-10-14(12-15)17-16(13-25(8)24-17)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,26)
InChIKeyNTHFJERHBLDJEI-UHFFFAOYSA-N
XLogP4.15
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
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tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
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4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzoic acid
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tert-butyl N-(3-pyridin-2-ylphenyl)carbamate
CID 53419021
methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
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tert-butyl N-[3-[(4,4-dimethylcyclohexyl)amino]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate (CID 67582357) is tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate is CN1CC(B2OC(C)(C)C(C)(C)O2)C(c2cccc(NC(=O)OC(C)(C)C)c2)=N1.
What is the InChIKey of tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
The InChIKey is NTHFJERHBLDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN3O4/c1-19(2,3)27-18(26)23-15-11-9-10-14(12-15)17-16(13-25(8)24-17)22-28-20(4,5)21(6,7)29-22/h9-12,16H,13H2,1-8H3,(H,23,26).
What are the key properties of tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate?
tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate has a molecular weight of 401.32 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 67582357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).