1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one

C14H22N4O — CID 91841444

IUPAC1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCCn3cccn3)C[C@H]21
InChIInChI=1S/C14H22N4O/c1-16-9-5-12-10-17(11-13(12)16)14(19)4-2-7-18-8-3-6-15-18/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyBGOXCRPSXFEVNP-QWHCGFSZSA-N
MW262.36 g/mol
LogP0.83
Rot. Bonds4

About 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one

1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one (PubChem CID 91841444) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one
PubChem CID91841444
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one
SMILESCN1CC[C@H]2CN(C(=O)CCCn3cccn3)C[C@H]21
InChIInChI=1S/C14H22N4O/c1-16-9-5-12-10-17(11-13(12)16)14(19)4-2-7-18-8-3-6-15-18/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyBGOXCRPSXFEVNP-QWHCGFSZSA-N
XLogP0.83
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one (CID 91841444) is 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one is CN1CC[C@H]2CN(C(=O)CCCn3cccn3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one?
The InChIKey is BGOXCRPSXFEVNP-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H22N4O/c1-16-9-5-12-10-17(11-13(12)16)14(19)4-2-7-18-8-3-6-15-18/h3,6,8,12-13H,2,4-5,7,9-11H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one?
1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one has a molecular weight of 262.36 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-4-pyrazol-1-ylbutan-1-one is sourced from PubChem (CID 91841444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).