4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol

C13H23N3O2 — CID 70727587

IUPAC4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol
SMILESCC(C)(C)c1cc(CN2CCOCC(O)C2)[nH]n1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)12-6-10(14-15-12)7-16-4-5-18-9-11(17)8-16/h6,11,17H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeyZSXDRIBIBFSOND-UHFFFAOYSA-N
MW253.35 g/mol
LogP0.90
Rot. Bonds2

About 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol

4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol (PubChem CID 70727587) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol
PubChem CID70727587
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol
SMILESCC(C)(C)c1cc(CN2CCOCC(O)C2)[nH]n1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)12-6-10(14-15-12)7-16-4-5-18-9-11(17)8-16/h6,11,17H,4-5,7-9H2,1-3H3,(H,14,15)
InChIKeyZSXDRIBIBFSOND-UHFFFAOYSA-N
XLogP0.90
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol (CID 70727587) is 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol is CC(C)(C)c1cc(CN2CCOCC(O)C2)[nH]n1.
What is the InChIKey of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol?
The InChIKey is ZSXDRIBIBFSOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)12-6-10(14-15-12)7-16-4-5-18-9-11(17)8-16/h6,11,17H,4-5,7-9H2,1-3H3,(H,14,15).
What are the key properties of 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol?
4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol has a molecular weight of 253.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70727587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).