(E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one

C12H16N4O — CID 167859865

IUPAC(E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn[nH]c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H16N4O/c17-12(2-1-9-3-14-15-4-9)16-7-10-5-13-6-11(10)8-16/h1-4,10-11,13H,5-8H2,(H,14,15)/b2-1+/t10-,11+
InChIKeyBXWYGZHKFPOFKY-SHLGALIJSA-N
MW232.29 g/mol
LogP0.10
Rot. Bonds2

About (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one

(E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one (PubChem CID 167859865) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one
PubChem CID167859865
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name(E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1cn[nH]c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C12H16N4O/c17-12(2-1-9-3-14-15-4-9)16-7-10-5-13-6-11(10)8-16/h1-4,10-11,13H,5-8H2,(H,14,15)/b2-1+/t10-,11+
InChIKeyBXWYGZHKFPOFKY-SHLGALIJSA-N
XLogP0.10
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one (CID 167859865) is (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one is O=C(/C=C/c1cn[nH]c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one?
The InChIKey is BXWYGZHKFPOFKY-SHLGALIJSA-N. The full InChI is InChI=1S/C12H16N4O/c17-12(2-1-9-3-14-15-4-9)16-7-10-5-13-6-11(10)8-16/h1-4,10-11,13H,5-8H2,(H,14,15)/b2-1+/t10-,11+.
What are the key properties of (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one?
(E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one has a molecular weight of 232.29 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(1H-pyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 167859865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).