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

C16H22F3N3O4 — CID 177302582

IUPAC5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H22F3N3O4/c1-5-25-13(23)12-10-8-21(14(24)26-15(2,3)4)7-6-11(10)22(20-12)9-16(17,18)19/h5-9H2,1-4H3
InChIKeyOJLRLOVDRNXJGF-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.92
Rot. Bonds3

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

5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 177302582) has the molecular formula C16H22F3N3O4 and a molecular weight of 377.36 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID177302582
Molecular FormulaC16H22F3N3O4
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(CC(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C16H22F3N3O4/c1-5-25-13(23)12-10-8-21(14(24)26-15(2,3)4)7-6-11(10)22(20-12)9-16(17,18)19/h5-9H2,1-4H3
InChIKeyOJLRLOVDRNXJGF-UHFFFAOYSA-N
XLogP2.92
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.92
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-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 177302582) is 5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1nn(CC(F)(F)F)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is OJLRLOVDRNXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O4/c1-5-25-13(23)12-10-8-21(14(24)26-15(2,3)4)7-6-11(10)22(20-12)9-16(17,18)19/h5-9H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 377.36 g/mol, XLogP of 2.92, 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-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 177302582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).