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

C21H26FN3O4 — CID 91864699

IUPAC5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26FN3O4/c1-5-28-19(26)18-16-13-24(20(27)29-21(2,3)4)11-10-17(16)25(23-18)12-14-6-8-15(22)9-7-14/h6-9H,5,10-13H2,1-4H3
InChIKeyFVZXUYAUAUJXTM-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.54
Rot. Bonds4

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

5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 91864699) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID91864699
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26FN3O4/c1-5-28-19(26)18-16-13-24(20(27)29-21(2,3)4)11-10-17(16)25(23-18)12-14-6-8-15(22)9-7-14/h6-9H,5,10-13H2,1-4H3
InChIKeyFVZXUYAUAUJXTM-UHFFFAOYSA-N
XLogP3.54
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.54
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-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 91864699) is 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is FVZXUYAUAUJXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c1-5-28-19(26)18-16-13-24(20(27)29-21(2,3)4)11-10-17(16)25(23-18)12-14-6-8-15(22)9-7-14/h6-9H,5,10-13H2,1-4H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 403.45 g/mol, XLogP of 3.54, 4 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-[(4-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 91864699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).