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

C19H29N5O3 — CID 56855711

IUPACN-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)CN2C1=O
InChIInChI=1S/C19H29N5O3/c1-10(2)15-18(27)24-9-11(7-13(24)17(26)21-15)20-16(25)12-8-14(19(3,4)5)22-23(12)6/h8,10-11,13,15H,7,9H2,1-6H3,(H,20,25)(H,21,26)/t11-,13-,15-/m0/s1
InChIKeyCWGRXEUMYCWZHK-WHOFXGATSA-N
MW375.47 g/mol
LogP0.57
Rot. Bonds3

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

N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (PubChem CID 56855711) has the molecular formula C19H29N5O3 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
PubChem CID56855711
Molecular FormulaC19H29N5O3
Molecular Weight375.47 g/mol
Exact Mass375.23
IUPAC NameN-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)CN2C1=O
InChIInChI=1S/C19H29N5O3/c1-10(2)15-18(27)24-9-11(7-13(24)17(26)21-15)20-16(25)12-8-14(19(3,4)5)22-23(12)6/h8,10-11,13,15H,7,9H2,1-6H3,(H,20,25)(H,21,26)/t11-,13-,15-/m0/s1
InChIKeyCWGRXEUMYCWZHK-WHOFXGATSA-N
XLogP0.57
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-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-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide (CID 56855711) is N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-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-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-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-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide is CC(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-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
The InChIKey is CWGRXEUMYCWZHK-WHOFXGATSA-N. The full InChI is InChI=1S/C19H29N5O3/c1-10(2)15-18(27)24-9-11(7-13(24)17(26)21-15)20-16(25)12-8-14(19(3,4)5)22-23(12)6/h8,10-11,13,15H,7,9H2,1-6H3,(H,20,25)(H,21,26)/t11-,13-,15-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-tert-butyl-1-methylpyrazole-5-carboxamide?
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-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 375.47 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-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 56855711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).