tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

C23H31FN4O4 — CID 134433286

IUPACtert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESC=Nc1cc(F)ccc1Cn1nc(C(O)OCC)c2c1C(C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H31FN4O4/c1-7-31-21(29)19-17-13-27(22(30)32-23(3,4)5)11-14(2)20(17)28(26-19)12-15-8-9-16(24)10-18(15)25-6/h8-10,14,21,29H,6-7,11-13H2,1-5H3
InChIKeyJVMUFGQOPQJULS-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (PubChem CID 134433286) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
PubChem CID134433286
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate
SMILESC=Nc1cc(F)ccc1Cn1nc(C(O)OCC)c2c1C(C)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H31FN4O4/c1-7-31-21(29)19-17-13-27(22(30)32-23(3,4)5)11-14(2)20(17)28(26-19)12-15-8-9-16(24)10-18(15)25-6/h8-10,14,21,29H,6-7,11-13H2,1-5H3
InChIKeyJVMUFGQOPQJULS-UHFFFAOYSA-N
XLogP4.28
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate (CID 134433286) is tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is C=Nc1cc(F)ccc1Cn1nc(C(O)OCC)c2c1C(C)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
The InChIKey is JVMUFGQOPQJULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-7-31-21(29)19-17-13-27(22(30)32-23(3,4)5)11-14(2)20(17)28(26-19)12-15-8-9-16(24)10-18(15)25-6/h8-10,14,21,29H,6-7,11-13H2,1-5H3.
What are the key properties of tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethoxy(hydroxy)methyl]-1-[[4-fluoro-2-(methylideneamino)phenyl]methyl]-7-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 134433286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).