tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

C15H15FN4O3 — CID 166837894

IUPACtert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(-c3ccc(F)cn3)cc2C1=O
InChIInChI=1S/C15H15FN4O3/c1-15(2,3)23-14(22)19-8-11-10(13(19)21)7-20(18-11)12-5-4-9(16)6-17-12/h4-7H,8H2,1-3H3
InChIKeyXPTLBNUTBFLFHW-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.30
Rot. Bonds1

About tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 166837894) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID166837894
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Nametert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nn(-c3ccc(F)cn3)cc2C1=O
InChIInChI=1S/C15H15FN4O3/c1-15(2,3)23-14(22)19-8-11-10(13(19)21)7-20(18-11)12-5-4-9(16)6-17-12/h4-7H,8H2,1-3H3
InChIKeyXPTLBNUTBFLFHW-UHFFFAOYSA-N
XLogP2.30
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 134500389
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tert-butyl 4-chloro-1-oxo-3H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 129073558
tert-butyl N-[6-[4-(2,3-difluoro-4-hydroxyphenyl)-3-methylpyrazol-1-yl]-3-pyridinyl]carbamate;ethane;methane
CID 166473861
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CID 67232440
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
CID 86593478
tert-butyl 4-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethylsulfanyl]piperidine-1-carboxylate
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tert-butyl 2-(5-fluoro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 126492165
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]carbamate
CID 146398960
tert-butyl (3R)-3-[[4-(5-fluoro-2-pyridinyl)-2,3-dihydroquinoxaline-1-carbonyl]amino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate (CID 166837894) is tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate is CC(C)(C)OC(=O)N1Cc2nn(-c3ccc(F)cn3)cc2C1=O.
What is the InChIKey of tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is XPTLBNUTBFLFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3/c1-15(2,3)23-14(22)19-8-11-10(13(19)21)7-20(18-11)12-5-4-9(16)6-17-12/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 318.31 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-fluoro-2-pyridinyl)-4-oxo-6H-pyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 166837894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).