3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate

C15H25N3O4 — CID 135066240

IUPAC3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate
SMILESCCOC(=O)n1nc(C(=O)OC(C)(C)C)cc1NC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-8-21-13(20)18-11(16-14(2,3)4)9-10(17-18)12(19)22-15(5,6)7/h9,16H,8H2,1-7H3
InChIKeyAHEINFHAUVHKFS-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.05
Rot. Bonds3

About 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate

3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate (PubChem CID 135066240) has the molecular formula C15H25N3O4 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate
PubChem CID135066240
Molecular FormulaC15H25N3O4
Molecular Weight311.38 g/mol
Exact Mass311.18
IUPAC Name3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate
SMILESCCOC(=O)n1nc(C(=O)OC(C)(C)C)cc1NC(C)(C)C
InChIInChI=1S/C15H25N3O4/c1-8-21-13(20)18-11(16-14(2,3)4)9-10(17-18)12(19)22-15(5,6)7/h9,16H,8H2,1-7H3
InChIKeyAHEINFHAUVHKFS-UHFFFAOYSA-N
XLogP3.05
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate (CID 135066240) is 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate is CCOC(=O)n1nc(C(=O)OC(C)(C)C)cc1NC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate?
The InChIKey is AHEINFHAUVHKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O4/c1-8-21-13(20)18-11(16-14(2,3)4)9-10(17-18)12(19)22-15(5,6)7/h9,16H,8H2,1-7H3.
What are the key properties of 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate?
3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-ethyl 5-(tert-butylamino)pyrazole-1,3-dicarboxylate is sourced from PubChem (CID 135066240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).