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

C18H23FN4O2 — CID 118570155

IUPACtert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(N)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C18H23FN4O2/c1-18(2,3)25-17(24)22-9-8-14-15(11-22)23(21-16(14)20)10-12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H2,20,21)
InChIKeyOYFXHVYHVYKMTL-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.95
Rot. Bonds2

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

tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570155) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570155
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Nametert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(N)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C18H23FN4O2/c1-18(2,3)25-17(24)22-9-8-14-15(11-22)23(21-16(14)20)10-12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H2,20,21)
InChIKeyOYFXHVYHVYKMTL-UHFFFAOYSA-N
XLogP2.95
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570155) is tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(N)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is OYFXHVYHVYKMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-18(2,3)25-17(24)22-9-8-14-15(11-22)23(21-16(14)20)10-12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H2,20,21).
What are the key properties of tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-1-[(4-fluorophenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).