4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one

C15H21ClN4O — CID 114446178

IUPAC4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CC3CNCC3C2CC)c(Cl)c1=O
InChIInChI=1S/C15H21ClN4O/c1-3-5-20-15(21)14(16)13(8-18-20)19-9-10-6-17-7-11(10)12(19)4-2/h3,8,10-12,17H,1,4-7,9H2,2H3
InChIKeyCWKIJNSRPIITKT-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.52
Rot. Bonds4

About 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one

4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one (PubChem CID 114446178) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one
PubChem CID114446178
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(N2CC3CNCC3C2CC)c(Cl)c1=O
InChIInChI=1S/C15H21ClN4O/c1-3-5-20-15(21)14(16)13(8-18-20)19-9-10-6-17-7-11(10)12(19)4-2/h3,8,10-12,17H,1,4-7,9H2,2H3
InChIKeyCWKIJNSRPIITKT-UHFFFAOYSA-N
XLogP1.52
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one (CID 114446178) is 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(N2CC3CNCC3C2CC)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one?
The InChIKey is CWKIJNSRPIITKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O/c1-3-5-20-15(21)14(16)13(8-18-20)19-9-10-6-17-7-11(10)12(19)4-2/h3,8,10-12,17H,1,4-7,9H2,2H3.
What are the key properties of 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one?
4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one has a molecular weight of 308.81 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114446178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).