1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine

C13H23N3O3 — CID 164880168

IUPAC1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine
SMILESCOC1(OC)COC(c2cc(N)nn2C(C)(C)C)C1
InChIInChI=1S/C13H23N3O3/c1-12(2,3)16-9(6-11(14)15-16)10-7-13(17-4,18-5)8-19-10/h6,10H,7-8H2,1-5H3,(H2,14,15)
InChIKeyZLFINPWCTVEYCX-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.67
Rot. Bonds3

About 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine

1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine (PubChem CID 164880168) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine.

Molecular Properties

Compound Name1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine
PubChem CID164880168
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine
SMILESCOC1(OC)COC(c2cc(N)nn2C(C)(C)C)C1
InChIInChI=1S/C13H23N3O3/c1-12(2,3)16-9(6-11(14)15-16)10-7-13(17-4,18-5)8-19-10/h6,10H,7-8H2,1-5H3,(H2,14,15)
InChIKeyZLFINPWCTVEYCX-UHFFFAOYSA-N
XLogP1.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine?
The IUPAC name of 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine (CID 164880168) is 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine.
What is the SMILES notation for 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine?
The canonical SMILES for 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine is COC1(OC)COC(c2cc(N)nn2C(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine?
The InChIKey is ZLFINPWCTVEYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-12(2,3)16-9(6-11(14)15-16)10-7-13(17-4,18-5)8-19-10/h6,10H,7-8H2,1-5H3,(H2,14,15).
What are the key properties of 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine?
1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine has a molecular weight of 269.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(4,4-dimethoxyoxolan-2-yl)pyrazol-3-amine is sourced from PubChem (CID 164880168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).