N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide

C21H30N8O2 — CID 59508337

IUPACN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccnn3C)n[nH]c2C1(C)C
InChIInChI=1S/C21H30N8O2/c1-13-10-27-9-5-6-14(27)11-28(13)20(31)29-12-15-17(21(29,2)3)24-25-18(15)23-19(30)16-7-8-22-26(16)4/h7-8,13-14H,5-6,9-12H2,1-4H3,(H2,23,24,25,30)/t13-,14-/m0/s1
InChIKeyYZHVPCZUWARDGY-KBPBESRZSA-N
MW426.53 g/mol
LogP1.73
Rot. Bonds2

About N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide

N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 59508337) has the molecular formula C21H30N8O2 and a molecular weight of 426.53 g/mol. Its IUPAC name is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide
PubChem CID59508337
Molecular FormulaC21H30N8O2
Molecular Weight426.53 g/mol
Exact Mass426.25
IUPAC NameN-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide
SMILESC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccnn3C)n[nH]c2C1(C)C
InChIInChI=1S/C21H30N8O2/c1-13-10-27-9-5-6-14(27)11-28(13)20(31)29-12-15-17(21(29,2)3)24-25-18(15)23-19(30)16-7-8-22-26(16)4/h7-8,13-14H,5-6,9-12H2,1-4H3,(H2,23,24,25,30)/t13-,14-/m0/s1
InChIKeyYZHVPCZUWARDGY-KBPBESRZSA-N
XLogP1.73
TPSA102.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide (CID 59508337) is N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide is C[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccnn3C)n[nH]c2C1(C)C.
What is the InChIKey of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide?
The InChIKey is YZHVPCZUWARDGY-KBPBESRZSA-N. The full InChI is InChI=1S/C21H30N8O2/c1-13-10-27-9-5-6-14(27)11-28(13)20(31)29-12-15-17(21(29,2)3)24-25-18(15)23-19(30)16-7-8-22-26(16)4/h7-8,13-14H,5-6,9-12H2,1-4H3,(H2,23,24,25,30)/t13-,14-/m0/s1.
What are the key properties of N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide?
N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 426.53 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 59508337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).