tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate

C21H30N2O2 — CID 137443562

IUPACtert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate
SMILESCC(C)c1cc(-n2cccn2)cc(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O2/c1-14(2)17-11-16(23-10-8-9-22-23)12-18(15(3)4)19(17)13-20(24)25-21(5,6)7/h8-12,14-15H,13H2,1-7H3
InChIKeyBVNQQZFUUACWEW-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate

tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate (PubChem CID 137443562) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate
PubChem CID137443562
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Nametert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate
SMILESCC(C)c1cc(-n2cccn2)cc(C(C)C)c1CC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O2/c1-14(2)17-11-16(23-10-8-9-22-23)12-18(15(3)4)19(17)13-20(24)25-21(5,6)7/h8-12,14-15H,13H2,1-7H3
InChIKeyBVNQQZFUUACWEW-UHFFFAOYSA-N
XLogP5.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
tert-butyl 2-[1-methyl-4,6-di(propan-2-yl)indazol-5-yl]acetate
CID 146613217
tert-butyl (4-pyrazol-1-ylphenyl) carbonate
CID 56794074
tert-butyl N-(4-pyrazol-1-ylphenyl)sulfonylcarbamate
CID 58292272
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
tert-butyl N-[(2S)-1-oxo-1-[(4-pyrazol-1-ylphenyl)methylamino]propan-2-yl]carbamate
CID 94462168
tert-butyl 2-[5-(difluoromethyl)-6-(triazol-2-yl)-3-pyridinyl]acetate
CID 158468431
tert-butyl N-[[5-(cyanoamino)-2-pyrazol-1-ylphenyl]methyl]carbamate
CID 54233451
tert-butyl 2-(1-methylpyrazol-4-yl)acetate
CID 71758654
tert-butyl 2-(2-bromoimidazol-1-yl)acetate
CID 155977843
tert-butyl 4-(2-phenylethyl)-2-(4-pyrazol-1-ylanilino)benzoate
CID 91382221
methyl 2-(3-pyrazol-1-ylanilino)propanoate
CID 66174331

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate?
The IUPAC name of tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate (CID 137443562) is tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate is CC(C)c1cc(-n2cccn2)cc(C(C)C)c1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate?
The InChIKey is BVNQQZFUUACWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-14(2)17-11-16(23-10-8-9-22-23)12-18(15(3)4)19(17)13-20(24)25-21(5,6)7/h8-12,14-15H,13H2,1-7H3.
What are the key properties of tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate?
tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate has a molecular weight of 342.48 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,6-di(propan-2-yl)-4-pyrazol-1-ylphenyl]acetate is sourced from PubChem (CID 137443562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).