[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea

C13H22N4O2 — CID 123221774

IUPAC[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(N)=O)n(C2CCOCC2)n1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)10-8-11(15-12(14)18)17(16-10)9-4-6-19-7-5-9/h8-9H,4-7H2,1-3H3,(H3,14,15,18)
InChIKeyKCMUZOSCNUIFEP-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.02
Rot. Bonds2

About [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea

[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea (PubChem CID 123221774) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea.

Molecular Properties

Compound Name[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea
PubChem CID123221774
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea
SMILESCC(C)(C)c1cc(NC(N)=O)n(C2CCOCC2)n1
InChIInChI=1S/C13H22N4O2/c1-13(2,3)10-8-11(15-12(14)18)17(16-10)9-4-6-19-7-5-9/h8-9H,4-7H2,1-3H3,(H3,14,15,18)
InChIKeyKCMUZOSCNUIFEP-UHFFFAOYSA-N
XLogP2.02
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea?
The IUPAC name of [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea (CID 123221774) is [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea.
What is the SMILES notation for [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea?
The canonical SMILES for [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(N)=O)n(C2CCOCC2)n1.
What is the InChIKey of [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea?
The InChIKey is KCMUZOSCNUIFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-13(2,3)10-8-11(15-12(14)18)17(16-10)9-4-6-19-7-5-9/h8-9H,4-7H2,1-3H3,(H3,14,15,18).
What are the key properties of [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea?
[3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea has a molecular weight of 266.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-1-(oxan-4-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 123221774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).