(3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one

C17H18N6O — CID 129487980

IUPAC(3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@H](Nc3ccc4nncn4n3)C2=O)cc1
InChIInChI=1S/C17H18N6O/c1-12-2-4-13(5-3-12)10-22-9-8-14(17(22)24)19-15-6-7-16-20-18-11-23(16)21-15/h2-7,11,14H,8-10H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyDRJGQQASTNMOAJ-AWEZNQCLSA-N
MW322.37 g/mol
LogP1.65
Rot. Bonds4

About (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one

(3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one (PubChem CID 129487980) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one
PubChem CID129487980
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name(3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one
SMILESCc1ccc(CN2CC[C@H](Nc3ccc4nncn4n3)C2=O)cc1
InChIInChI=1S/C17H18N6O/c1-12-2-4-13(5-3-12)10-22-9-8-14(17(22)24)19-15-6-7-16-20-18-11-23(16)21-15/h2-7,11,14H,8-10H2,1H3,(H,19,21)/t14-/m0/s1
InChIKeyDRJGQQASTNMOAJ-AWEZNQCLSA-N
XLogP1.65
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[(4-fluorophenyl)methyl]-3-[(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)amino]pyrrolidin-2-one
CID 129487277
(3S)-3-hydroxy-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 118207331
N-[(3S)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 129352847
2-(1,2-benzoxazol-3-yl)-N-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide
CID 126792782
2,4,5-trifluoro-3-hydroxy-N-[(3S)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]benzamide
CID 129402092
6-methyl-2-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)cyclohexyl]pyridazin-3-one
CID 126934688
1-[4-(methoxymethyl)phenyl]-3-[1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]urea
CID 119049842
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
N-[(3R)-1-[(4-methylphenyl)methyl]-2-oxopyrrolidin-3-yl]-4H-furo[3,2-b]pyrrole-5-carboxamide
CID 124847797
N-(1-methyl-2-phenylpyrrolidin-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 136545963
3-chloro-4-[3-[[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]amino]pyrazol-1-yl]benzonitrile
CID 166273118
(3R)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
CID 26365979

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one?
The IUPAC name of (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one (CID 129487980) is (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one?
The canonical SMILES for (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one is Cc1ccc(CN2CC[C@H](Nc3ccc4nncn4n3)C2=O)cc1.
What is the InChIKey of (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one?
The InChIKey is DRJGQQASTNMOAJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N6O/c1-12-2-4-13(5-3-12)10-22-9-8-14(17(22)24)19-15-6-7-16-20-18-11-23(16)21-15/h2-7,11,14H,8-10H2,1H3,(H,19,21)/t14-/m0/s1.
What are the key properties of (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one?
(3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one has a molecular weight of 322.37 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-methylphenyl)methyl]-3-([1,2,4]triazolo[4,3-b]pyridazin-6-ylamino)pyrrolidin-2-one is sourced from PubChem (CID 129487980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).