tert-butyl (4-pyrazol-1-ylphenyl) carbonate

C14H16N2O3 — CID 56794074

IUPACtert-butyl (4-pyrazol-1-ylphenyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)18-12-7-5-11(6-8-12)16-10-4-9-15-16/h4-10H,1-3H3
InChIKeyZPCREMTUBUMKAJ-UHFFFAOYSA-N
MW260.29 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl (4-pyrazol-1-ylphenyl) carbonate

tert-butyl (4-pyrazol-1-ylphenyl) carbonate (PubChem CID 56794074) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl (4-pyrazol-1-ylphenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (4-pyrazol-1-ylphenyl) carbonate
PubChem CID56794074
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nametert-butyl (4-pyrazol-1-ylphenyl) carbonate
SMILESCC(C)(C)OC(=O)Oc1ccc(-n2cccn2)cc1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)18-12-7-5-11(6-8-12)16-10-4-9-15-16/h4-10H,1-3H3
InChIKeyZPCREMTUBUMKAJ-UHFFFAOYSA-N
XLogP3.19
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
CID 58292272
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
1-(4-propan-2-yloxyphenyl)pyrazole
CID 171743656
tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
CID 94462168
(E)-3-(4-methoxyphenyl)-1-(4-pyrazol-1-ylphenyl)prop-2-en-1-one
CID 24971019
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996
(3-pyrazol-1-ylphenyl) acetate
CID 67940109
1-[4-(4-fluorophenoxy)phenyl]pyrazole
CID 22025364
4-pyrazol-1-ylbenzoate
CID 5158283
tert-butyl [4-[2-methyl-1-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl]phenyl] carbonate
CID 173242244
tert-butyl [4-[2-(4-methylphenyl)propan-2-yl]phenyl] carbonate
CID 20610670
2-(4-fluorophenoxy)-2-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]propanamide
CID 86988869

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4-pyrazol-1-ylphenyl) carbonate?
The IUPAC name of tert-butyl (4-pyrazol-1-ylphenyl) carbonate (CID 56794074) is tert-butyl (4-pyrazol-1-ylphenyl) carbonate.
What is the SMILES notation for tert-butyl (4-pyrazol-1-ylphenyl) carbonate?
The canonical SMILES for tert-butyl (4-pyrazol-1-ylphenyl) carbonate is CC(C)(C)OC(=O)Oc1ccc(-n2cccn2)cc1.
What is the InChIKey of tert-butyl (4-pyrazol-1-ylphenyl) carbonate?
The InChIKey is ZPCREMTUBUMKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)19-13(17)18-12-7-5-11(6-8-12)16-10-4-9-15-16/h4-10H,1-3H3.
What are the key properties of tert-butyl (4-pyrazol-1-ylphenyl) carbonate?
tert-butyl (4-pyrazol-1-ylphenyl) carbonate has a molecular weight of 260.29 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4-pyrazol-1-ylphenyl) carbonate is sourced from PubChem (CID 56794074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).