7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C21H24FN5O3 — CID 126682481

IUPAC7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCn1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)n1
InChIInChI=1S/C21H24FN5O3/c1-25-8-7-17(24-25)20(29)14-5-9-26(10-6-14)19(28)4-2-3-16-13-27-12-15(22)11-18(27)21(30)23-16/h7-8,11-14H,2-6,9-10H2,1H3,(H,23,30)
InChIKeyGMWIYTWMNPXNGB-UHFFFAOYSA-N
MW413.45 g/mol
LogP1.94
Rot. Bonds6

About 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 126682481) has the molecular formula C21H24FN5O3 and a molecular weight of 413.45 g/mol. Its IUPAC name is 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID126682481
Molecular FormulaC21H24FN5O3
Molecular Weight413.45 g/mol
Exact Mass413.19
IUPAC Name7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCn1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)n1
InChIInChI=1S/C21H24FN5O3/c1-25-8-7-17(24-25)20(29)14-5-9-26(10-6-14)19(28)4-2-3-16-13-27-12-15(22)11-18(27)21(30)23-16/h7-8,11-14H,2-6,9-10H2,1H3,(H,23,30)
InChIKeyGMWIYTWMNPXNGB-UHFFFAOYSA-N
XLogP1.94
TPSA92.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 126682481) is 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is Cn1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)n1.
What is the InChIKey of 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is GMWIYTWMNPXNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3/c1-25-8-7-17(24-25)20(29)14-5-9-26(10-6-14)19(28)4-2-3-16-13-27-12-15(22)11-18(27)21(30)23-16/h7-8,11-14H,2-6,9-10H2,1H3,(H,23,30).
What are the key properties of 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 413.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[4-[4-(1-methylpyrazole-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 126682481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).