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

C24H26FN3O2 — CID 118570141

IUPACtert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(-c3ccccc3)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C24H26FN3O2/c1-24(2,3)30-23(29)27-14-13-20-21(16-27)28(15-17-9-11-19(25)12-10-17)26-22(20)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3
InChIKeyYHXGJLMYBSKHSJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.03
Rot. Bonds3

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

tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570141) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570141
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Nametert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(-c3ccccc3)nn(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C24H26FN3O2/c1-24(2,3)30-23(29)27-14-13-20-21(16-27)28(15-17-9-11-19(25)12-10-17)26-22(20)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3
InChIKeyYHXGJLMYBSKHSJ-UHFFFAOYSA-N
XLogP5.03
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570141) is tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(-c3ccccc3)nn(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is YHXGJLMYBSKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-24(2,3)30-23(29)27-14-13-20-21(16-27)28(15-17-9-11-19(25)12-10-17)26-22(20)18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3.
What are the key properties of tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(4-fluorophenyl)methyl]-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).