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

C13H20N4O — CID 66210062

IUPAC(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1cnn(C)c1
InChIInChI=1S/C13H20N4O/c1-3-12-11-6-14-4-9(11)8-17(12)13(18)10-5-15-16(2)7-10/h5,7,9,11-12,14H,3-4,6,8H2,1-2H3
InChIKeyAFIBFXPBEZOCBP-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-4-yl)methanone

(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 66210062) 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-4-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-4-yl)methanone
PubChem CID66210062
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-4-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1cnn(C)c1
InChIInChI=1S/C13H20N4O/c1-3-12-11-6-14-4-9(11)8-17(12)13(18)10-5-15-16(2)7-10/h5,7,9,11-12,14H,3-4,6,8H2,1-2H3
InChIKeyAFIBFXPBEZOCBP-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-4-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-4-yl)methanone (CID 66210062) is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-4-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-4-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-4-yl)methanone is CCC1C2CNCC2CN1C(=O)c1cnn(C)c1.
What is the InChIKey of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is AFIBFXPBEZOCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-12-11-6-14-4-9(11)8-17(12)13(18)10-5-15-16(2)7-10/h5,7,9,11-12,14H,3-4,6,8H2,1-2H3.
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-4-yl)methanone?
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1-methylpyrazol-4-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-4-yl)methanone is sourced from PubChem (CID 66210062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).