tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium

C14H22N3O4Y- — CID 59958706

IUPACtert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium
SMILESCC1CC([C-]=O)N2C(=O)C(C)(NC(=O)OC(C)(C)C)CN12.[Y]
InChIInChI=1S/C14H22N3O4.Y/c1-9-6-10(7-18)17-11(19)14(5,8-16(9)17)15-12(20)21-13(2,3)4;/h9-10H,6,8H2,1-5H3,(H,15,20);/q-1;
InChIKeyJIPZGIYDDRDXKZ-UHFFFAOYSA-N
MW385.25 g/mol
LogP0.60
Rot. Bonds2

About tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium

tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium (PubChem CID 59958706) has the molecular formula C14H22N3O4Y- and a molecular weight of 385.25 g/mol. Its IUPAC name is tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium.

Molecular Properties

Compound Nametert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium
PubChem CID59958706
Molecular FormulaC14H22N3O4Y-
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC Nametert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium
SMILESCC1CC([C-]=O)N2C(=O)C(C)(NC(=O)OC(C)(C)C)CN12.[Y]
InChIInChI=1S/C14H22N3O4.Y/c1-9-6-10(7-18)17-11(19)14(5,8-16(9)17)15-12(20)21-13(2,3)4;/h9-10H,6,8H2,1-5H3,(H,15,20);/q-1;
InChIKeyJIPZGIYDDRDXKZ-UHFFFAOYSA-N
XLogP0.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium?
The IUPAC name of tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium (CID 59958706) is tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium.
What is the SMILES notation for tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium?
The canonical SMILES for tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium is CC1CC([C-]=O)N2C(=O)C(C)(NC(=O)OC(C)(C)C)CN12.[Y].
What is the InChIKey of tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium?
The InChIKey is JIPZGIYDDRDXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O4.Y/c1-9-6-10(7-18)17-11(19)14(5,8-16(9)17)15-12(20)21-13(2,3)4;/h9-10H,6,8H2,1-5H3,(H,15,20);/q-1;.
What are the key properties of tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium?
tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium has a molecular weight of 385.25 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1,6-dimethyl-5-oxo-3-(oxomethyl)-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-6-yl]carbamate;yttrium is sourced from PubChem (CID 59958706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).