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

C23H30FN3O4 — CID 168818651

IUPAC5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccccc2CF)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H30FN3O4/c1-6-30-21(28)20-18-14-26(22(29)31-23(3,4)5)12-11-19(18)27(25-20)15(2)17-10-8-7-9-16(17)13-24/h7-10,15H,6,11-14H2,1-5H3
InChIKeyXLAPVFIYLVOXDT-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.43
Rot. Bonds5

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

5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (PubChem CID 168818651) has the molecular formula C23H30FN3O4 and a molecular weight of 431.51 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
PubChem CID168818651
Molecular FormulaC23H30FN3O4
Molecular Weight431.51 g/mol
Exact Mass431.22
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(C(C)c2ccccc2CF)c2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H30FN3O4/c1-6-30-21(28)20-18-14-26(22(29)31-23(3,4)5)12-11-19(18)27(25-20)15(2)17-10-8-7-9-16(17)13-24/h7-10,15H,6,11-14H2,1-5H3
InChIKeyXLAPVFIYLVOXDT-UHFFFAOYSA-N
XLogP4.43
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 157307706
5-O-tert-butyl 3-O-ethyl 2-methyl-1-phenyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-3,5-dicarboxylate
CID 25116883
7-O-tert-butyl 3-O-ethyl 4,5,6,8-tetrahydro-1H-pyrazolo[5,4-c]azepine-3,7-dicarboxylate
CID 170778463
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 66874752
1-O-tert-butyl 5-O-ethyl 4-[[(1R)-1-phenylethyl]amino]-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 10872460
tert-butyl 1,3-diphenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 58417776
5-O-tert-butyl 3-O-ethyl 2-(1-benzylpyrrolidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 131677044
1-O-tert-butyl 6-O-ethyl 5-(1-phenylethylamino)-2,3,4,7-tetrahydroazepine-1,6-dicarboxylate
CID 142867149
ethyl 5-(naphthalene-1-carbonyl)-1-(3,3,3-trifluoropropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26133300
tert-butyl 1-[1-(2-bromo-3-pyridinyl)ethyl]-6,7-dihydro-4H-triazolo[4,5-c]pyridine-5-carboxylate
CID 138484435

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate (CID 168818651) is 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-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-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1nn(C(C)c2ccccc2CF)c2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
The InChIKey is XLAPVFIYLVOXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O4/c1-6-30-21(28)20-18-14-26(22(29)31-23(3,4)5)12-11-19(18)27(25-20)15(2)17-10-8-7-9-16(17)13-24/h7-10,15H,6,11-14H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate has a molecular weight of 431.51 g/mol, XLogP of 4.43, 5 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-[1-[2-(fluoromethyl)phenyl]ethyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 168818651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).