1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

C20H26N4O3S — CID 162631357

IUPAC1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CC[C@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-22-17(9-12-21-22)7-8-20(25)23-13-10-19-18(23)11-14-24(19)28(26,27)15-16-5-3-2-4-6-16/h2-6,9,12,18-19H,7-8,10-11,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyUZIIAQRMEYONLF-OALUTQOASA-N
MW402.52 g/mol
LogP1.56
Rot. Bonds6

About 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one

1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (PubChem CID 162631357) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
PubChem CID162631357
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
SMILESCn1nccc1CCC(=O)N1CC[C@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C20H26N4O3S/c1-22-17(9-12-21-22)7-8-20(25)23-13-10-19-18(23)11-14-24(19)28(26,27)15-16-5-3-2-4-6-16/h2-6,9,12,18-19H,7-8,10-11,13-15H2,1H3/t18-,19-/m0/s1
InChIKeyUZIIAQRMEYONLF-OALUTQOASA-N
XLogP1.56
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(3aR,6aS)-4-benzylsulfonyl-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The IUPAC name of 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one (CID 162631357) is 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is Cn1nccc1CCC(=O)N1CC[C@H]2[C@@H]1CCN2S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
The InChIKey is UZIIAQRMEYONLF-OALUTQOASA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-22-17(9-12-21-22)7-8-20(25)23-13-10-19-18(23)11-14-24(19)28(26,27)15-16-5-3-2-4-6-16/h2-6,9,12,18-19H,7-8,10-11,13-15H2,1H3/t18-,19-/m0/s1.
What are the key properties of 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one?
1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one has a molecular weight of 402.52 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-4-benzylsulfonyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one is sourced from PubChem (CID 162631357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).