5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C17H27N3O4 — CID 90092625

IUPAC5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H27N3O4/c1-7-23-15(21)14-12-10-19(16(22)24-17(4,5)6)9-8-13(12)20(18-14)11(2)3/h11H,7-10H2,1-6H3
InChIKeyMSJHPAQSMRKIDU-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.93
Rot. Bonds3

About 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 90092625) has the molecular formula C17H27N3O4 and a molecular weight of 337.42 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID90092625
Molecular FormulaC17H27N3O4
Molecular Weight337.42 g/mol
Exact Mass337.20
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(C(C)C)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H27N3O4/c1-7-23-15(21)14-12-10-19(16(22)24-17(4,5)6)9-8-13(12)20(18-14)11(2)3/h11H,7-10H2,1-6H3
InChIKeyMSJHPAQSMRKIDU-UHFFFAOYSA-N
XLogP2.93
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 90092625) is 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1nn(C(C)C)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is MSJHPAQSMRKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4/c1-7-23-15(21)14-12-10-19(16(22)24-17(4,5)6)9-8-13(12)20(18-14)11(2)3/h11H,7-10H2,1-6H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 337.42 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O-ethyl 1-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 90092625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).