1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine

C20H19ClN4 — CID 134471023

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine
SMILESClc1ccc(-c2nnc(N3CC4CCNC4C3)c3ccccc23)cc1
InChIInChI=1S/C20H19ClN4/c21-15-7-5-13(6-8-15)19-16-3-1-2-4-17(16)20(24-23-19)25-11-14-9-10-22-18(14)12-25/h1-8,14,18,22H,9-12H2
InChIKeyMZZTYRXFJCHWIF-UHFFFAOYSA-N
MW350.85 g/mol
LogP3.75
Rot. Bonds2

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

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine (PubChem CID 134471023) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine
PubChem CID134471023
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine
SMILESClc1ccc(-c2nnc(N3CC4CCNC4C3)c3ccccc23)cc1
InChIInChI=1S/C20H19ClN4/c21-15-7-5-13(6-8-15)19-16-3-1-2-4-17(16)20(24-23-19)25-11-14-9-10-22-18(14)12-25/h1-8,14,18,22H,9-12H2
InChIKeyMZZTYRXFJCHWIF-UHFFFAOYSA-N
XLogP3.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-N-[2-(pyrrolidin-1-yl)ethyl]phthalazin-1-amine
CID 1069155
1-(4-Chlorophenyl)-4-(4-methylpiperazin-1-yl)phthalazine
CID 6412221
N-benzyl-4-(4-chlorophenyl)phthalazin-1-amine
CID 6405334
1-Chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)phthalazine
CID 44427086
US10947241, Example 91
CID 134471025
US10947241, Example 51
CID 134470802
US10947241, Example 90
CID 134471026
US10947241, Example 57
CID 134471428
US10947241, Example 46
CID 134471668
N-[3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-4-chlorophthalazin-1-amine
CID 13362502
N-[2-(4-chlorophenyl)ethyl]-4-phenylphthalazin-1-amine
CID 155517452
N-[(3-chlorophenyl)methyl]-4-phenylphthalazin-1-amine
CID 155543257

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine (CID 134471023) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine is Clc1ccc(-c2nnc(N3CC4CCNC4C3)c3ccccc23)cc1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine?
The InChIKey is MZZTYRXFJCHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4/c21-15-7-5-13(6-8-15)19-16-3-1-2-4-17(16)20(24-23-19)25-11-14-9-10-22-18(14)12-25/h1-8,14,18,22H,9-12H2.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine has a molecular weight of 350.85 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-(4-chlorophenyl)phthalazine is sourced from PubChem (CID 134471023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).