5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate

C15H23N3O4 — CID 91864702

IUPAC5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2C
InChIInChI=1S/C15H23N3O4/c1-6-21-13(19)12-10-8-18(14(20)22-15(3,4)5)7-9(2)11(10)16-17-12/h9H,6-8H2,1-5H3,(H,16,17)
InChIKeyRPWHZIPYPPDGDY-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.44
Rot. Bonds2

About 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 91864702) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate
PubChem CID91864702
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2C
InChIInChI=1S/C15H23N3O4/c1-6-21-13(19)12-10-8-18(14(20)22-15(3,4)5)7-9(2)11(10)16-17-12/h9H,6-8H2,1-5H3,(H,16,17)
InChIKeyRPWHZIPYPPDGDY-UHFFFAOYSA-N
XLogP2.44
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate (CID 91864702) is 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2C.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
The InChIKey is RPWHZIPYPPDGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-6-21-13(19)12-10-8-18(14(20)22-15(3,4)5)7-9(2)11(10)16-17-12/h9H,6-8H2,1-5H3,(H,16,17).
What are the key properties of 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 309.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 91864702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).