5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

C18H24F3N3O4 — CID 177302695

IUPAC5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(nn1C(C)C)C(C(F)(F)F)=CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H24F3N3O4/c1-7-27-15(25)14-11-8-23(16(26)28-17(4,5)6)9-12(18(19,20)21)13(11)22-24(14)10(2)3/h9-10H,7-8H2,1-6H3
InChIKeyXDZMJDRAVFVSOQ-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.29
Rot. Bonds3

About 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate

5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 177302695) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID177302695
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c2c(nn1C(C)C)C(C(F)(F)F)=CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C18H24F3N3O4/c1-7-27-15(25)14-11-8-23(16(26)28-17(4,5)6)9-12(18(19,20)21)13(11)22-24(14)10(2)3/h9-10H,7-8H2,1-6H3
InChIKeyXDZMJDRAVFVSOQ-UHFFFAOYSA-N
XLogP4.29
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.29
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 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 177302695) is 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1c2c(nn1C(C)C)C(C(F)(F)F)=CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is XDZMJDRAVFVSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c1-7-27-15(25)14-11-8-23(16(26)28-17(4,5)6)9-12(18(19,20)21)13(11)22-24(14)10(2)3/h9-10H,7-8H2,1-6H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 403.40 g/mol, XLogP of 4.29, 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 2-propan-2-yl-7-(trifluoromethyl)-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 177302695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).