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

C22H32BN3O4 — CID 134689613

IUPACtert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate
SMILESCC(c1cccc(NC(=O)OC(C)(C)C)c1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H32BN3O4/c1-15(16-10-9-11-18(12-16)25-19(27)28-20(2,3)4)26-14-17(13-24-26)23-29-21(5,6)22(7,8)30-23/h9-15H,1-8H3,(H,25,27)
InChIKeyAFWKNFYPERLANA-UHFFFAOYSA-N
MW413.33 g/mol
LogP4.14
Rot. Bonds4

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

tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate (PubChem CID 134689613) has the molecular formula C22H32BN3O4 and a molecular weight of 413.33 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate
PubChem CID134689613
Molecular FormulaC22H32BN3O4
Molecular Weight413.33 g/mol
Exact Mass413.25
IUPAC Nametert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate
SMILESCC(c1cccc(NC(=O)OC(C)(C)C)c1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C22H32BN3O4/c1-15(16-10-9-11-18(12-16)25-19(27)28-20(2,3)4)26-14-17(13-24-26)23-29-21(5,6)22(7,8)30-23/h9-15H,1-8H3,(H,25,27)
InChIKeyAFWKNFYPERLANA-UHFFFAOYSA-N
XLogP4.14
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.14
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

methyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 170816117
tert-butyl N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 57416500
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
tert-butyl N-[3-[1-(1-methylpyrazol-4-yl)ethylamino]phenyl]carbamate
CID 107239819
N-[(1S)-1-phenylethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxamide
CID 154815385
tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
CID 66511950
N,N-dimethyl-2-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide
CID 166495195
tert-butyl N-[1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]ethyl]carbamate
CID 68937950
tert-butyl N-[3-(4-hydroxybutan-2-yl)phenyl]carbamate
CID 139349481
tert-butyl N-[3-[(2R)-4-hydroxybutan-2-yl]phenyl]carbamate
CID 139349721
tert-butyl N-[4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 142561711
tert-butyl N-[5-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]carbamate
CID 53398510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate (CID 134689613) is tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate is CC(c1cccc(NC(=O)OC(C)(C)C)c1)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate?
The InChIKey is AFWKNFYPERLANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BN3O4/c1-15(16-10-9-11-18(12-16)25-19(27)28-20(2,3)4)26-14-17(13-24-26)23-29-21(5,6)22(7,8)30-23/h9-15H,1-8H3,(H,25,27).
What are the key properties of tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate?
tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate has a molecular weight of 413.33 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 134689613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).