methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate

C19H28N4O4 — CID 156584718

IUPACmethyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCCc1cn[nH]c1
InChIInChI=1S/C19H28N4O4/c1-27-19(26)7-3-6-18(25)23-11-9-15-16(23)8-10-22(15)17(24)5-2-4-14-12-20-21-13-14/h12-13,15-16H,2-11H2,1H3,(H,20,21)/t15-,16-/m0/s1
InChIKeyKZXVXXTZSFPRRX-HOTGVXAUSA-N
MW376.46 g/mol
LogP1.28
Rot. Bonds8

About methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate

methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate (PubChem CID 156584718) has the molecular formula C19H28N4O4 and a molecular weight of 376.46 g/mol. Its IUPAC name is methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate
PubChem CID156584718
Molecular FormulaC19H28N4O4
Molecular Weight376.46 g/mol
Exact Mass376.21
IUPAC Namemethyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCCc1cn[nH]c1
InChIInChI=1S/C19H28N4O4/c1-27-19(26)7-3-6-18(25)23-11-9-15-16(23)8-10-22(15)17(24)5-2-4-14-12-20-21-13-14/h12-13,15-16H,2-11H2,1H3,(H,20,21)/t15-,16-/m0/s1
InChIKeyKZXVXXTZSFPRRX-HOTGVXAUSA-N
XLogP1.28
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate with MolForge

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Related Compounds

1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56872537
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 72865859
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728
1-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118784290
1-[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 162628328
1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 118789062
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 72893376
1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
CID 131933931
1-(2-acetyl-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 110075247
1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134704915

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate?
The IUPAC name of methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate (CID 156584718) is methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate?
The canonical SMILES for methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate is COC(=O)CCCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCCc1cn[nH]c1.
What is the InChIKey of methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate?
The InChIKey is KZXVXXTZSFPRRX-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H28N4O4/c1-27-19(26)7-3-6-18(25)23-11-9-15-16(23)8-10-22(15)17(24)5-2-4-14-12-20-21-13-14/h12-13,15-16H,2-11H2,1H3,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate?
methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate has a molecular weight of 376.46 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,6aS)-1-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-5-oxopentanoate is sourced from PubChem (CID 156584718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).