(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone

C13H20N4O — CID 103120926

IUPAC(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1ccn(C)n1
InChIInChI=1S/C13H20N4O/c1-3-12-10-7-14-6-9(10)8-17(12)13(18)11-4-5-16(2)15-11/h4-5,9-10,12,14H,3,6-8H2,1-2H3
InChIKeyZJEJJHIBZRITIW-UHFFFAOYSA-N
MW248.33 g/mol
LogP0.49
Rot. Bonds2

About (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone

(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone (PubChem CID 103120926) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone
PubChem CID103120926
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1ccn(C)n1
InChIInChI=1S/C13H20N4O/c1-3-12-10-7-14-6-9(10)8-17(12)13(18)11-4-5-16(2)15-11/h4-5,9-10,12,14H,3,6-8H2,1-2H3
InChIKeyZJEJJHIBZRITIW-UHFFFAOYSA-N
XLogP0.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone (CID 103120926) is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone is CCC1C2CNCC2CN1C(=O)c1ccn(C)n1.
What is the InChIKey of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone?
The InChIKey is ZJEJJHIBZRITIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-12-10-7-14-6-9(10)8-17(12)13(18)11-4-5-16(2)15-11/h4-5,9-10,12,14H,3,6-8H2,1-2H3.
What are the key properties of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone?
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone has a molecular weight of 248.33 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 103120926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).