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

C22H28FN3O4 — CID 91864710

IUPAC5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C
InChIInChI=1S/C22H28FN3O4/c1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15/h7-10,14H,6,11-13H2,1-5H3
InChIKeyGIJPFIXXIZQDDI-UHFFFAOYSA-N
MW417.48 g/mol
LogP4.10
Rot. Bonds4

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

5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate (PubChem CID 91864710) has the molecular formula C22H28FN3O4 and a molecular weight of 417.48 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate
PubChem CID91864710
Molecular FormulaC22H28FN3O4
Molecular Weight417.48 g/mol
Exact Mass417.21
IUPAC Name5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C
InChIInChI=1S/C22H28FN3O4/c1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15/h7-10,14H,6,11-13H2,1-5H3
InChIKeyGIJPFIXXIZQDDI-UHFFFAOYSA-N
XLogP4.10
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Methyl 5-(4-methylbenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
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Methyl 5-(2-fluorobenzyl)-4-oxo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate
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Ethyl 5-(4-fluoro-2-methylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260950
Ethyl 5-[(4-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
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Ethyl 5-(3-fluoro-4-methylphenyl)-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260984
5-[(4-fluorophenyl)methoxy]-N,N-dimethyl-1-propyl-4,5,6,7-tetrahydroindazole-3-carboxamide
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US10617680, Example 198
CID 135355324
Ethyl 2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-5-methylpyrazole-3-carboxylate
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Ethyl 5-[(3-fluorophenyl)methyl]-6-methyl-6-[(3-methylbutyl)carbamoyl]-4-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-2-carboxylate
CID 46260979

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate (CID 91864710) is 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate is CCOC(=O)c1nn(Cc2ccc(F)cc2)c2c1CN(C(=O)OC(C)(C)C)CC2C.
What is the InChIKey of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
The InChIKey is GIJPFIXXIZQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4/c1-6-29-20(27)18-17-13-25(21(28)30-22(3,4)5)11-14(2)19(17)26(24-18)12-15-7-9-16(23)10-8-15/h7-10,14H,6,11-13H2,1-5H3.
What are the key properties of 5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate?
5-O-tert-butyl 3-O-ethyl 1-[(4-fluorophenyl)methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate has a molecular weight of 417.48 g/mol, XLogP of 4.10, 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]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate is sourced from PubChem (CID 91864710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).