1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

C19H20N6O2 — CID 139548157

IUPAC1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@H]2CN(c3ccc(C#N)nn3)CC2=O)cc1
InChIInChI=1S/C19H20N6O2/c1-12(2)13-3-5-14(6-4-13)21-19(27)22-16-10-25(11-17(16)26)18-8-7-15(9-20)23-24-18/h3-8,12,16H,10-11H2,1-2H3,(H2,21,22,27)/t16-/m0/s1
InChIKeyYDKHPLPAFVGYER-INIZCTEOSA-N
MW364.41 g/mol
LogP2.05
Rot. Bonds4

About 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea

1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 139548157) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
PubChem CID139548157
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)c1ccc(NC(=O)N[C@H]2CN(c3ccc(C#N)nn3)CC2=O)cc1
InChIInChI=1S/C19H20N6O2/c1-12(2)13-3-5-14(6-4-13)21-19(27)22-16-10-25(11-17(16)26)18-8-7-15(9-20)23-24-18/h3-8,12,16H,10-11H2,1-2H3,(H2,21,22,27)/t16-/m0/s1
InChIKeyYDKHPLPAFVGYER-INIZCTEOSA-N
XLogP2.05
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3S,4S)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548282
1-[(3R,4S)-1-(6-cyanopyridazin-3-yl)-4-(dimethylamino)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548283
1-[(7R)-5-(6-cyanopyridazin-3-yl)-5-azaspiro[2.4]heptan-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548156
1-[1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 145425802
1-[(3S,4R)-1-(6-cyanopyridazin-3-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea
CID 139548160
6-[3-oxo-4-[2-oxo-3-(4-propan-2-ylphenyl)propyl]pyrrolidin-1-yl]pyridazine-3-carbonitrile
CID 145425940
N-[(3R,4R)-1-(6-cyanopyridazin-3-yl)-4-(methylamino)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide
CID 139547772
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]-2-(4-propan-2-ylphenyl)acetamide;methanol
CID 145425836
N-[1-(6-cyanopyridazin-3-yl)pyrrolidin-3-yl]formamide;N-methyl-4-propan-2-ylaniline
CID 145425981
(4-propan-2-ylphenyl) 4-(6-cyanopyridazin-3-yl)piperazine-1-carboxylate
CID 139547658
(2S,6R)-2,6-dimethyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444839
1-[(3S,7S,8aS)-3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 56859328

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea (CID 139548157) is 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is CC(C)c1ccc(NC(=O)N[C@H]2CN(c3ccc(C#N)nn3)CC2=O)cc1.
What is the InChIKey of 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is YDKHPLPAFVGYER-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-12(2)13-3-5-14(6-4-13)21-19(27)22-16-10-25(11-17(16)26)18-8-7-15(9-20)23-24-18/h3-8,12,16H,10-11H2,1-2H3,(H2,21,22,27)/t16-/m0/s1.
What are the key properties of 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea?
1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 364.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(6-cyanopyridazin-3-yl)-4-oxopyrrolidin-3-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 139548157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).