2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

C17H22Cl2N4 — CID 67162119

IUPAC2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.Cl.Cl
InChIInChI=1S/C17H20N4.2ClH/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13;;/h2-8,14-15H,9-12H2,1H3;2*1H
InChIKeyPGTCSMQEIJMZTJ-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.98
Rot. Bonds2

About 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride

2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (PubChem CID 67162119) has the molecular formula C17H22Cl2N4 and a molecular weight of 353.30 g/mol. Its IUPAC name is 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.

Molecular Properties

Compound Name2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
PubChem CID67162119
Molecular FormulaC17H22Cl2N4
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
SMILESCN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.Cl.Cl
InChIInChI=1S/C17H20N4.2ClH/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13;;/h2-8,14-15H,9-12H2,1H3;2*1H
InChIKeyPGTCSMQEIJMZTJ-UHFFFAOYSA-N
XLogP2.98
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The IUPAC name of 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride (CID 67162119) is 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride.
What is the SMILES notation for 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The canonical SMILES for 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1.Cl.Cl.
What is the InChIKey of 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
The InChIKey is PGTCSMQEIJMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4.2ClH/c1-20-9-14-11-21(12-15(14)10-20)17-8-7-16(18-19-17)13-5-3-2-4-6-13;;/h2-8,14-15H,9-12H2,1H3;2*1H.
What are the key properties of 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride?
2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride has a molecular weight of 353.30 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(6-phenylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride is sourced from PubChem (CID 67162119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).