5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole

C18H23N3O — CID 16727575

IUPAC5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccn[nH]3)nc2c1
InChIInChI=1S/C18H23N3O/c1-17(2,3)11-9-12(18(4,5)6)15-14(10-11)20-16(22-15)13-7-8-19-21-13/h7-10H,1-6H3,(H,19,21)
InChIKeyIZHWPONRNPTSOZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.81
Rot. Bonds1

About 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole

5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole (PubChem CID 16727575) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
PubChem CID16727575
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccn[nH]3)nc2c1
InChIInChI=1S/C18H23N3O/c1-17(2,3)11-9-12(18(4,5)6)15-14(10-11)20-16(22-15)13-7-8-19-21-13/h7-10H,1-6H3,(H,19,21)
InChIKeyIZHWPONRNPTSOZ-UHFFFAOYSA-N
XLogP4.81
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-Pyrazol-3-yl)benzoxazole
CID 25104005
N-[5-[4-[5-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-oxazol-2-yl]-1H-indazol-6-yl]-2-methoxyphenyl]methanesulfonamide
CID 71461549
2-butyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24791010
6-fluoro-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 25104130
2-butyl-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24792964
5-fluoro-2-(1H-pyrazol-5-yl)-1,3-benzoxazole
CID 25104128
2-[1-tert-butyl-5-(1H-pyrrol-2-yl)pyrazol-3-yl]-5-methyl-1,3-benzoxazole
CID 163363524
2-(4-methoxybenzyl)-N-[2-(1H-pyrazol-1-yl)ethyl]-1,3-benzoxazole-6-carboxamide
CID 24790208
2-butyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 24793850
2-(2-phenylethyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 42392144
2-(1-Tert-butyl-5-phenylpyrazol-3-yl)-1,3-benzoxazole
CID 172460598
N-(4-(benzo[d]oxazol-2-yl)phenyl)-1-ethyl-1H-pyrazole-5-carboxamide
CID 42111277

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole?
The IUPAC name of 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole (CID 16727575) is 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole.
What is the SMILES notation for 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole?
The canonical SMILES for 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole is CC(C)(C)c1cc(C(C)(C)C)c2oc(-c3ccn[nH]3)nc2c1.
What is the InChIKey of 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole?
The InChIKey is IZHWPONRNPTSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-17(2,3)11-9-12(18(4,5)6)15-14(10-11)20-16(22-15)13-7-8-19-21-13/h7-10H,1-6H3,(H,19,21).
What are the key properties of 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole?
5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole has a molecular weight of 297.40 g/mol, XLogP of 4.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-2-(1H-pyrazol-5-yl)-1,3-benzoxazole is sourced from PubChem (CID 16727575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).