N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

C17H25N5O3 — CID 56860746

IUPACN-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)CN2C1=O
InChIInChI=1S/C17H25N5O3/c1-9-16(25)22-8-10(6-12(22)15(24)18-9)19-14(23)11-7-13(17(2,3)4)20-21(11)5/h7,9-10,12H,6,8H2,1-5H3,(H,18,24)(H,19,23)/t9-,10+,12+/m1/s1
InChIKeyVMLIHYDFKAURDA-SCVCMEIPSA-N
MW347.42 g/mol
LogP-0.06
Rot. Bonds2

About N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide

N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 56860746) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID56860746
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC NameN-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESC[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)CN2C1=O
InChIInChI=1S/C17H25N5O3/c1-9-16(25)22-8-10(6-12(22)15(24)18-9)19-14(23)11-7-13(17(2,3)4)20-21(11)5/h7,9-10,12H,6,8H2,1-5H3,(H,18,24)(H,19,23)/t9-,10+,12+/m1/s1
InChIKeyVMLIHYDFKAURDA-SCVCMEIPSA-N
XLogP-0.06
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 56860746) is N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is C[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)CN2C1=O.
What is the InChIKey of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is VMLIHYDFKAURDA-SCVCMEIPSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-9-16(25)22-8-10(6-12(22)15(24)18-9)19-14(23)11-7-13(17(2,3)4)20-21(11)5/h7,9-10,12H,6,8H2,1-5H3,(H,18,24)(H,19,23)/t9-,10+,12+/m1/s1.
What are the key properties of N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide has a molecular weight of 347.42 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56860746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).