tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate

C17H25FN4O3 — CID 154637430

IUPACtert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCCN1CCc2nn(C/C(=C/F)CNC(=O)OC(C)(C)C)cc2C1=O
InChIInChI=1S/C17H25FN4O3/c1-5-21-7-6-14-13(15(21)23)11-22(20-14)10-12(8-18)9-19-16(24)25-17(2,3)4/h8,11H,5-7,9-10H2,1-4H3,(H,19,24)/b12-8+
InChIKeyXLRPYPJBMPWBTN-XYOKQWHBSA-N
MW352.41 g/mol
LogP2.28
Rot. Bonds5

About tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate

tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate (PubChem CID 154637430) has the molecular formula C17H25FN4O3 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
PubChem CID154637430
Molecular FormulaC17H25FN4O3
Molecular Weight352.41 g/mol
Exact Mass352.19
IUPAC Nametert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate
SMILESCCN1CCc2nn(C/C(=C/F)CNC(=O)OC(C)(C)C)cc2C1=O
InChIInChI=1S/C17H25FN4O3/c1-5-21-7-6-14-13(15(21)23)11-22(20-14)10-12(8-18)9-19-16(24)25-17(2,3)4/h8,11H,5-7,9-10H2,1-4H3,(H,19,24)/b12-8+
InChIKeyXLRPYPJBMPWBTN-XYOKQWHBSA-N
XLogP2.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate (CID 154637430) is tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate is CCN1CCc2nn(C/C(=C/F)CNC(=O)OC(C)(C)C)cc2C1=O.
What is the InChIKey of tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
The InChIKey is XLRPYPJBMPWBTN-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H25FN4O3/c1-5-21-7-6-14-13(15(21)23)11-22(20-14)10-12(8-18)9-19-16(24)25-17(2,3)4/h8,11H,5-7,9-10H2,1-4H3,(H,19,24)/b12-8+.
What are the key properties of tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate?
tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate has a molecular weight of 352.41 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[(5-ethyl-4-oxo-6,7-dihydropyrazolo[4,3-c]pyridin-2-yl)methyl]-3-fluoroprop-2-enyl]carbamate is sourced from PubChem (CID 154637430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).