2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole

C13H18N2O — CID 59229736

IUPAC2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole
SMILESCC(C)(C)c1cc2oc3c(n2n1)CCCC3
InChIInChI=1S/C13H18N2O/c1-13(2,3)11-8-12-15(14-11)9-6-4-5-7-10(9)16-12/h8H,4-7H2,1-3H3
InChIKeyKDMLJPBLFUIUKK-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.10
Rot. Bonds

About 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole

2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole (PubChem CID 59229736) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole
PubChem CID59229736
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole
SMILESCC(C)(C)c1cc2oc3c(n2n1)CCCC3
InChIInChI=1S/C13H18N2O/c1-13(2,3)11-8-12-15(14-11)9-6-4-5-7-10(9)16-12/h8H,4-7H2,1-3H3
InChIKeyKDMLJPBLFUIUKK-UHFFFAOYSA-N
XLogP3.10
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-7-oxa-2,3,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),3,5-triene
CID 59229723
4-tert-butyl-2,3,7-triazatricyclo[7.5.0.02,6]tetradeca-1(9),3,5-trien-8-one
CID 136869021
sodium (5R,6Z)-7-oxo-6-(5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazol-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23688042
5-bromo-3-tert-butyl-1-methylpyrazole
CID 77231419
1-tert-butyl-3-chloro-4,5,6,7-tetrahydroindazole
CID 118967313
2-tert-butyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine
CID 2818883
5-tert-butyl-8-chloro-11-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
CID 106471818
2-tert-butyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 13382495
1-[(2S)-2-(2-tert-butylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]propan-1-one
CID 92585275
6-tert-butyl-3-[1-(2-pyrrolidin-1-ylethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910564
2-tert-butyl-6-(2-piperidin-1-ylethyl)-7,8-dihydro-5H-1,6-naphthyridine
CID 159309526
6-tert-butyl-3-[1-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethyl)piperidin-4-yl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 126910639

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole?
The IUPAC name of 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole (CID 59229736) is 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole.
What is the SMILES notation for 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole?
The canonical SMILES for 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole is CC(C)(C)c1cc2oc3c(n2n1)CCCC3.
What is the InChIKey of 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole?
The InChIKey is KDMLJPBLFUIUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,3)11-8-12-15(14-11)9-6-4-5-7-10(9)16-12/h8H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole?
2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole has a molecular weight of 218.30 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6,7,8-tetrahydropyrazolo[5,1-b][1,3]benzoxazole is sourced from PubChem (CID 59229736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).