1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

C25H24N6O2 — CID 121036719

IUPAC1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc(-c4ccc5nnc(C)n5n4)cc3)CC2=O)cc1C
InChIInChI=1S/C25H24N6O2/c1-15-4-9-21(12-16(15)2)30-14-19(13-24(30)32)25(33)26-20-7-5-18(6-8-20)22-10-11-23-28-27-17(3)31(23)29-22/h4-12,19H,13-14H2,1-3H3,(H,26,33)
InChIKeyDMBSFQOLBBEOMR-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.71
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 121036719) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID121036719
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(N2CC(C(=O)Nc3ccc(-c4ccc5nnc(C)n5n4)cc3)CC2=O)cc1C
InChIInChI=1S/C25H24N6O2/c1-15-4-9-21(12-16(15)2)30-14-19(13-24(30)32)25(33)26-20-7-5-18(6-8-20)22-10-11-23-28-27-17(3)31(23)29-22/h4-12,19H,13-14H2,1-3H3,(H,26,33)
InChIKeyDMBSFQOLBBEOMR-UHFFFAOYSA-N
XLogP3.71
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-fluorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 121036748
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 9393411
(3S)-1-(3,4-dimethylphenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 40977070
1-(3,4-dimethylphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113186155
(3S)-N-(3-acetamidophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7438889
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40964173
(3S)-N-(3,4-dimethylphenyl)-5-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 93018282
1-(3,4-dimethylphenyl)-N-(2-iodophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2948276
(3S)-N-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 847984
(3S)-N-(3,4-dimethylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 680186
1-(3,4-dimethylphenyl)-N-[4-(ethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 6497658
N-[5-(cyclopropanecarbonylamino)-2-methylphenyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46478090

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 121036719) is 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(N2CC(C(=O)Nc3ccc(-c4ccc5nnc(C)n5n4)cc3)CC2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DMBSFQOLBBEOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-15-4-9-21(12-16(15)2)30-14-19(13-24(30)32)25(33)26-20-7-5-18(6-8-20)22-10-11-23-28-27-17(3)31(23)29-22/h4-12,19H,13-14H2,1-3H3,(H,26,33).
What are the key properties of 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 440.51 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 121036719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).